σ and π Electrons in theoretical organic chemistry

[1]  R. Mcweeny,et al.  Self‐Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane , 1965 .

[2]  R. H. Pritchard,et al.  Bond moments in the two-carbon series ethane, ethylene, and acetylene , 1969 .

[3]  G. Re.  On the non-orthogonality problem in the semi-empirical MO-LCAO method , 1960 .

[4]  Giuseppe Del Re,et al.  Hybridization and localization in the tight-binding approximation , 1963 .

[5]  John Edward Lennard-Jones,et al.  The determination of molecular orbitals , 1949, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[6]  John R. Platt,et al.  Influence of Neighbor Bonds on Additive Bond Properties in Paraffins , 1947 .

[7]  G. Berthier,et al.  Calcul de constantes de couplage nucléaires spin-spin par la méthode des orbitales moléculaires à l'aide de fonctions d'onde non-empiriques , 1969 .

[8]  K. Denbigh.  The polarisabilities of bonds—I , 1940 .

[9]  R. S. Mulliken,et al.  Mechanism of Long Wave-Length Absorption of the Carbonyl Group. , 1940, Proceedings of the National Academy of Sciences of the United States of America.

[10]  R. Mcweeny,et al.  The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices , 1959, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[11]  T. Dunning,et al.  The theoretical description of the (*) excited states of ethylene, , 1969 .

[12]  J. Linnett,et al.  Ground state wavefunctions of some conjugated carbon compounds — NPSO method , 1966 .

[13]  L. C. Cusachs.  Semiempirical Molecular Orbitals for General Polyatomic Molecules. II. One‐Electron Model Prediction of the H–O–H Angle , 1965 .

[14]  von W. Kutzelnigg.  Zur theorie der ringöffnung des cyclopropylkations “ex statu nascendi”. , 1967 .

[15]  M. Newton.  Analysis of Koopmans' Theorem , 1968 .

[16]  K. Morokuma,et al.  σ-Electronic Structure in Conjugated Systems , 1962 .

[17]  P. Löwdin.  On the Non‐Orthogonality Problem Connected with the Use of Atomic Wave Functions in the Theory of Molecules and Crystals , 1950 .

[18]  M. Dewar,et al.  Ground States of σ‐Bonded Molecules. IV. The MINDO Method and Its Application to Hydrocarbons , 1969 .

[19]  R. Berry.  Analog of n→π Transitions in Mono‐Olefins , 1963 .

[20]  J. W. Moskowitz,et al.  Benzene and Its Ionized States , 1967 .

[21]  John C. Slater,et al.  Directed Valence in Polyatomic Molecules , 1931 .

[22]  M. Dewar,et al.  THE SPLIT p-ORBITAL (S.P.O.) METHOD. III. RELATIONSHIP TO OTHER M.O. TREATMENTS AND APPLICATION TO BENZENE, BUTADIENE, AND NAPHTHALENE1 , 1962 .

[23]  P. J. Bray,et al.  Nuclear Quadrupole Resonance Data as a Sensitive Check on Calculated Molecular Wavefunctions , 1968 .

[24]  W. Heitler,et al.  Eine spektroskopische Bestätigung der quantenmechanischen Theorie der homöopolaren Bindung , 1929 .

[25]  J. Jacobs.  The Effect of 3p? Electrons: Energy Levels of Ethylene , 1955 .

[26]  H. C. Longuet-Higgins,et al.  The Electronic Mechanism of Electrocyclic Reactions , 1965 .

[27]  G. W. Wheland.  A Quantum Mechanical Investigation of the Orientation of Substituents in Aromatic Molecules , 1942 .

[28]  Stanton Ehrenson.  Semiempirical molecular orbital theory and molecular geometry. I. Analytic procedures for extended Hueckel methods , 1969 .

[29]  Thomas L. Allen,et al.  The Chemical Bond in Molecular Quantum Mechanics , 1961 .

[30]  P. Lykos.  The Pi-Electron Approximation , 1964 .

[31]  R. Kopelman,et al.  Electronic Spectrum of Ethylene Single Crystal; Search for the Olefin Mystery Band , 1966 .

[32]  Klaus Ruedenberg,et al.  Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. III. Topological Matrix as Generatrix of Bond Orders , 1961 .

[33]  C. Sandorfy,et al.  Pariser and Parr type calculations on saturated hydrocarbons I , 1966 .

[34]  G. Giacometti,et al.  Electronic Structure of Thiothiophten , 1959 .

[35]  C. A. Coulson,et al.  Note on the method of molecular orbitals , 1940, Mathematical Proceedings of the Cambridge Philosophical Society.

[36]  R. Pauncz.  Investigation of a new quantum-mechanical method of approximation , 1955 .

[37]  W. Moffitt.  The electronic structure of the oxygen molecule , 1951, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[38]  R. S. Mulliken,et al.  Molecular electronic spectra, dispersion and polarization: The theoretical interpretation and computation of oscillator strengths and intensities , 1941 .

[39]  C. A. Coulson,et al.  Liaisons localisées et non localisées , 1949 .

[40]  A. Kekulé.  Ueber die Constitution und die Metamorphosen der chemischen Verbindungen und über die chemische Natur des Kohlenstoffs , 1858 .

[41]  M. P. Barnett,et al.  Pi Electronic Structure of the Benzene Molecule , 1963 .

[42]  Darrell D. Ebbing,et al.  Separated‐Electron‐Pair Model: Application to the π‐Electronic Structure of the Ground State of Benzene , 1966 .

[43]  H. Labhart,et al.  Zur Wechselwirkung von π- und σ-Elektronen in der Theorie ungesättigter Moleküle , 1968 .

[44]  R. Grinter.  The electronic spectra of diphenyl and its sterically hindered derivatives , 1966 .

[45]  J. Pople,et al.  Electron interaction in unsaturated hydrocarbons , 1953 .

[46]  R. S. Mulliken,et al.  Far Ultraviolet Absorption Spectra of Ethylene and Ethylene‐d4 , 1955 .

[47]  R. S. Mulliken.  Electronic Structures of Polyatomic Molecules and Valence , 1932 .

[48]  C. Ingold,et al.  106. Excited states of benzene. Part XII. The effect of an electronic excitation on the geometry, elastic properties, and zero-points energy of the benzene molecule: and the effect of isotopic substitution on the transition energy , 1948 .

[49]  H. C. Longuet-Higgins,et al.  The electronic structure of conjugated systems I. General theory , 1947, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[50]  H. C. Longuet-Higgins,et al.  The electronic structure of conjugated systems II. Unsaturated hydrocarbons and their hetero-derivatives , 1947, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[51]  Frederick Albert Matsen IV.  Chemistry without spin , 1970 .

[52]  J. Malrieu,et al.  Influence of σ systems on the ππ* transition energies: A simple application to the series of linear polyenes , 1968 .

[53]  G. Klopman.  Quantum mechanical treatments of the paraffins , 1963 .

[54]  M. P. Barnett.  Mechanized Molecular Calculations—The POLYATOM System , 1963 .

[55]  R. West,et al.  Evidence for Ring Currents in Aromatic Hydrocarbons , 1967 .

[56]  W. Kutzelnigg,et al.  Ab initio calculations on small hydrides including electron correlation , 1968 .

[57]  A. D. McLachlan,et al.  Theory of Hyperfine Interactions in Aromatic Radicals , 1960 .

[58]  M. Newton,et al.  Recalculation of Formaldehyde Wavefunctions , 1966 .

[59]  W. Moffitt.  Term values in hybrid states , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[60]  R. S. Mulliken.  Lowest Triplet States of Ethylene , 1960 .

[61]  W. Kutzelnigg.  Methoden und Erkenntnisse der Quantenchemie Teil I (Physikalisch‐mathematische Grundlagen) , 1966 .

[62]  Thomas L. Allen,et al.  Bond Energies and the Interactions between Next‐Nearest Neighbors. I. Saturated Hydrocarbons, Diamond, Sulfanes, S8, and Organic Sulfur Compounds , 1959 .

[63]  Enrico Clementi,et al.  Study of the electronic structure of molecules. X , 1969 .

[64]  W. Kutzelnigg,et al.  Die horizontale Korrelation in π-Elektronensystemen und ihre Beschreibung durch Elektronenpaarfunktionen , 1967 .

[65]  R. Fèvre,et al.  Molecular Refractivity and Polarizability , 1965 .

[66]  M. Delbrück.  The interaction of inert gases , 1930 .

[67]  H. Gray,et al.  The Electronic Structure of the Vanadyl Ion , 1962 .

[68]  E. Prosen,et al.  Heats of formation and combustion of the normal alkylcyclopentanes and cyclohexanes and the increment per CH2 group for several homologous series of hydrocarbons , 1946 .

[69]  T. Itoh,et al.  Modified Atomic Orbital Method. I. The Electronic Structure of the Ethylene Molecule , 1955 .

[70]  T. Anno.  Semiempirical Calculation on the Electronic Structure of the Nitrogen‐Containing Heterocyclic Molecules. I. General Theory , 1958 .

[71]  K. Kimura,et al.  The Vacuum Ultraviolet Absorption Spectra of Aniline and Some of Its N-Derivatives , 1964 .

[72]  L. Goodman,et al.  Sigma and Pi Electronic Reorganization in Acetylene , 1967 .

[73]  Robert A. Harris,et al.  Pi‐Electron Hamiltonian , 1967 .

[74]  P. L. Davies.  Polarizabilities of long chain conjugated molecules , 1952 .

[75]  W. Lipscomb,et al.  Molecular Orbital Theory for Large Molecules. Approximation of the SCF LCAO Hamiltonian Matrix1 , 1966 .

[76]  Robert S. Mulliken,et al.  Formulas and Numerical Tables for Overlap Integrals , 1949 .

[77]  S. Peyerimhoff,et al.  Geometry of Molecules. I. Wavefunctions for Some Six‐ and Eight‐Electron Polyhydrides , 1966 .

[78]  L. Wolniewicz,et al.  Accurate Computation of Vibronic Energies and of Some Expectation Values for H2, D2, and T2 , 1964 .

[79]  A. D. McLean,et al.  Computation of molecular properties and structure , 1968 .

[80]  J. Thiele.  Zur Kenntniss der ungesättigten Verbindungen. Theorie der ungesättigten und aromatischen Verbindungen , 1899 .

[81]  P. Sauvageau,et al.  The electronic spectra of normal paraffin hydrocarbons , 1967 .

[82]  H. Mcconnell,et al.  Spin Densities in Odd Alternant Hydrocarbon Radicals , 1960 .

[83]  N. A. Kuebler,et al.  Assignments in the Ultraviolet Spectra of Olefins , 1968 .

[84]  Rene Goff,et al.  Structures électroniques deNO2 et deN2O4 , 1962 .

[85]  G. Berthier,et al.  Symmetry components analysis of nuclear spin-spin coupling constants , 1967 .

[86]  B. Munsch,et al.  An ab initio SCF-LCAO-MO study of the nitrogen inversion barriers in ammonia and in ethylenimine , 1968 .

[87]  E. Hückel,et al.  Zur Quantentheorie der Doppelbindung , 1930 .

[88]  K. Pitzer,et al.  Electronic Correlation in Molecules. III. The Paraffin Hydrocarbons1 , 1956 .

[89]  P. Vay,et al.  Structure électronique et stabilité thermique d'heterocycles appartenant à la serie de l'imidazole et du thiazole , 1967 .

[90]  G. Re,et al.  Numerical studies for a theoretical analysis of semiempirical LCAO-CI methods , 1968 .

[91]  H. Preuss.  Ein neues Programm zur quantentheoretischen Berechnung von Molekülen und Atomsystemen , 1964 .

[92]  V. McKoy,et al.  Nonempirical Calculations on Excited States: The Ethylene Molecule , 1967 .

[93]  M. Klessinger.  Triple Bond in N2 and CO , 1967 .

[94]  V. H. Smith,et al.  On Different Criteria for the Best Independent‐Particle Model Approximation , 1964 .

[95]  R. Pariser.  An Improvement in the π‐Electron Approximation in LCAO MO Theory , 1953 .

[96]  S. Y. Tyree,et al.  Influence of madelung (interatomic Coulomb) energy on Wolfsberg–Helmholz calculations , 1967 .

[97]  Kenneth S. Pitzer,et al.  The Vibration Frequencies and Thermodynamic Functions of Long Chain Hydrocarbons , 1940 .

[98]  Linus Pauling,et al.  THE NATURE OF THE CHEMICAL BOND. APPLICATION OF RESULTS OBTAINED FROM THE QUANTUM MECHANICS AND FROM A THEORY OF PARAMAGNETIC SUSCEPTIBILITY TO THE STRUCTURE OF MOLECULES , 1931 .

[99]  L. Paoloni.  Coulomb repulsion integrals (pp¦pp) and bonding power of an atom in a given valence state , 1956 .

[100]  R. Hoffmann.  Selection Rules for Concerted Cycloaddition Reactions (福井謙一とフロンティア軌導理論) -- (参考論文) , 1965 .

[101]  W. Moffitt.  The electronic spectra of conjugated hydrocarbons , 1953, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[102]  J. Pople,et al.  The molecular orbital theory of chemical valency. IV. The significance of equivalent orbitals , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[103]  P. E. Cade,et al.  Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First‐Row Hydrides, AH , 1967 .

[104]  B. H. Chirgwin,et al.  The electronic structure of conjugated systems. VI , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[105]  Klaus Ruedenberg,et al.  The Physical Nature of the Chemical Bond , 1962 .

[106]  R. Mcweeny,et al.  Criteria for bond orbitals and optimum hybrids , 1968 .

[107]  W. Lipscomb,et al.  Perturbed Hartree—Fock Calculations. III. Polarizability and Magnetic Properties of the HF Molecule , 1964 .

[108]  B. Pullman,et al.  The Electronic Structure of the α-Amino Acids of Proteins. II. Dissociation Constants , 1964 .

[109]  F. Hund.  Zur Theorie der schwerflüchtigen nichtleitenden Atomgitter , 1932 .

[110]  J. D. Heer.  The Method of Different Orbitals for Different Spins and Its Application to Alternant Hydrocarbons , 1963 .

[111]  J. I. Musher,et al.  Molecular Orbital Theory of Electric Polarizabilities and Magnetic Susceptibilities of Hydrocarbons , 1968 .

[112]  W. Kutzelnigg,et al.  Correlation Coefficients for Electronic Wave Functions , 1968 .

[113]  W. Lipscomb,et al.  Molecular Orbitals for Organic Systems Parametrized from ACF Model Calculations1 , 1966 .

[114]  J. Nef.  Ueber das zweiwerthige Kohlenstoffatom , 1892 .

[115]  J. L. Franklin.  Calculation of Ionization Potentials , 1954 .

[116]  G. Berthier,et al.  Emploi de méthodes matricielles pour le calcul de la structure électronique des grandes molécules conjuguées , 1963 .

[117]  Paul S. Bagus,et al.  Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions , 1965 .

[118]  Michèle Suard-Sender,et al.  Étude théorique de la délocalisation électronique dans les systèmes polypeptidiques , 1965 .

[119]  M. Plesset,et al.  Note on an Approximation Treatment for Many-Electron Systems , 1934 .

[120]  L. C. Allen,et al.  Extended Hückel Theory and the Shape of Molecules , 1967 .

[121]  K. Ruedenberg.  Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. I. General Analysis in the Tight‐Binding Formulation , 1961 .

[122]  C. Coulson,et al.  π-Electron polarizabilities of some condensed aromatic molecules , 1957 .

[123]  R. Pauncz.  Alternant Molecular Orbital Method , 1967 .

[124]  F. O. Ellison.  Approximating Two‐Electron Atomic Energies Using Scaled Eigenfunctions : Semiempirical Coulomb‐Repulsion Integrals , 1962 .

[125]  W. Lipscomb,et al.  Molecular Orbital Theory of Spectra of Cr3+ Ions in Crystals , 1963 .

[126]  E. Clementi.  Study of the Electronic Structure of Molecules. VIII. All‐Electron SCF Wavefunctions for Pyridine Positive Ion, 2A2 , 1967 .

[127]  L. C. Snyder,et al.  Computations to Evaluate Dewar's Split P‐Orbital (SPO) Method , 1963 .

[128]  E. Stewart.  The Scale Parameters in Non-empirical Molecular-orbital Calculations on σ-π Systems , 1960 .

[129]  W. Heitler.  Quantum chemistry: The early period , 1967 .

[130]  A. D. McLean,et al.  Higher Polarizabilities of Linear Molecules , 1967 .

[131]  Joseph G. Hoffman,et al.  Quantum Theory of Atoms, Molecules and the Solid State: A Tribute to John C. Slater , 1967 .

[132]  J. Linderberg,et al.  Improved single-particle propagators in the theory of conjugated systems , 1965, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[133]  J. Colpa,et al.  Scheibe's rule and the SCF theory , 1964 .

[134]  Werner Kutzelnigg,et al.  Direct Calculation of Approximate Natural Orbitals and Natural Expansion Coefficients of Atomic and Molecular Electronic Wavefunctions. II. Decoupling of the Pair Equations and Calculation of the Pair Correlation Energies for the Be and LiH Ground States , 1968 .

[135]  A. C. Hurley.  On the Method of Atoms in Molecules , 1955 .

[136]  R. Pitzer.  Calculation of the Barrier to Internal Rotation in Ethane with Improved Exponential Wavefunctions , 1967 .

[137]  R. S. Mulliken,et al.  Improved Molecular Orbitals (Computations on H2) , 1958 .

[138]  P. Millié,et al.  Recherches théoriques sur les complexes: I. — Une méthode de calcul des orbitales moléculaires dans les complexes des métaux de transition , 1965 .

[139]  K. Fukui.  Stereospecificity with reference to some cyclic reactions , 1965 .

[140]  E. Switkes,et al.  Polyatomic SCF Calculations Utilizing Anisotropic Basis Sets of Slater‐type Orbitals , 1969 .

[141]  A. Veillard,et al.  Interprétation structurale des spectres hyperfins des radicaux libres et méthodes de chimie quantique , 1965 .

[142]  J. Paldus,et al.  Calculation of p‐Band Positions of Aromatic Polycyclic Hydrocarbons by Limited Configuration Interaction Method , 1962 .

[143]  H. Jaffe,et al.  Use of the CNDO Method in Spectroscopy. I. Benzene, Pyridine, and the Diazines , 1968 .

[144]  V. Fock,et al.  Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems , 1930 .

[145]  L. Zülicke,et al.  Zum C-H-Bindungsmoment von Methan, Äthan, Äthylen und Acetylen , 1968 .

[146]  W. Lipscomb,et al.  Calculation of the Barrier to Internal Rotation in Ethane , 1963 .

[147]  W. Adams.  Stability of Hartree-Fock States , 1962 .

[148]  C. S. Sharma,et al.  A reconsideration of the split-p-orbital(s.p.-o.) method in molecular-orbital theory , 1963, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[149]  E. Hückel,et al.  Quanstentheoretische Beiträge zum Benzolproblem , 1931 .

[150]  A. Julg,et al.  Structure électronique des éthers vinylique et divinylique: Introduction de la déformation des orbitales σ , 1962 .

[151]  N. T. Huff,et al.  New Method for Determining Semiempirical One‐Center Coulomb Repulsion Integrals , 1963 .

[152]  J. Lennard-jones,et al.  The electronic structure of some diatomic molecules , 1929 .

[153]  Karl Jug,et al.  On the development of semiempirical methods in the MO formalism , 1969 .

[154]  P. Löwdin.  Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction , 1955 .

[155]  W. Yeranos.  Reciprocal Mean for the Semiempirical Evaluation of Resonance Integrals , 1966 .

[156]  J. Tanaka,et al.  Vacuum Ultraviolet Absorption Spectra of Saturated Organic Compounds with Non-bonding Electrons , 1964 .

[157]  R. Mcweeny.  The valence-bond theory of molecular structure II. Reformulation of the theory , 1954, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[158]  G. W. King,et al.  THE ELECTRONIC STATES OF CIS- AND TRANS-ACETYLENE , 1959 .

[159]  J. Malrieu.  General Second‐Order Perturbation Treatment of σ Spin Densities in Planar, Conjugated π Radicals , 1967 .

[160]  Peter G. Lykos,et al.  On the Pi‐Electron Approximation and Its Possible Refinement , 1956 .

[161]  W. Kutzelnigg,et al.  Ab-Initio Calculations of Small Hydrides including electron correlation: II. Preliminary results for the CH4 ground state , 1968 .

[162]  P. Schleyer,et al.  Acetolyse von endo- und exo-bicyclo-(n,1,0)-alkyl-tosylaten , 1967 .

[163]  C. Sandorfy,et al.  LCAO MO CALCULATIONS ON SATURATED HYDROCARBONS AND THEIR SUBSTITUTED DERIVATIVES , 1955 .

[164]  G. Re,et al.  Some remarks on approximation formulae used for molecular calculations , 1966 .

[165]  D. F. Evans.  347. Magnetic perturbation of singlet–triplet transitions. Part IV. Unsaturated compounds , 1960 .

[166]  E. N. Lassettre,et al.  Intensity Distribution in the Energy‐Loss Spectrum of Ethylene , 1966 .

[167]  John C. Slater,et al.  Cohesion in Monovalent Metals , 1930 .

[168]  O. Sǐnanoğlu,et al.  Many‐Electron Theory of Atoms and Molecules. II , 1962 .

[169]  G. Giacometti,et al.  Non-neighbour effects on hyperfine coupling constants in alternant hydrocarbon radicals , 1963 .

[170]  G. G. Hall.  A survey of the principles determining the structure and properties of molecules. Part II.—The ionization potentials and resonance energies of hydrocarbons , 1951 .

[171]  G. W. Pratt,et al.  Discussion on The Hartree-Fock Approximation , 1963 .

[172]  G. Re,et al.  Bent bonds, hybridization, and the maximum localization criterion , 1966 .

[173]  J. Whitten,et al.  Method for Computing Multicenter One‐ and Two‐Electron Integrals , 1965 .

[174]  E. Müller.  Neuere Anschauungen der organischen Chemie , 1940 .

[175]  J. C. Slater.  The Self Consistent Field and the Structure of Atoms , 1928 .

[176]  Giuseppe Del Re,et al.  812. A simple MO–LCAO method for the calculation of charge distributions in saturated organic molecules , 1958 .

[177]  I. Fischer-Hjalmars.  Zero Differential Overlap in ϕ-Electron Theories , 1966 .

[178]  Michael J. S. Dewar,et al.  The SPO (Split p‐Orbital) Method and Its Application to Ethylene , 1961 .

[179]  Robert S. Mulliken,et al.  Report on Notation for the Spectra of Polyatomic Molecules , 1955 .

[180]  G. Berthier,et al.  π-electron approximation in pyridine and related compounds , 1966 .

[181]  H. H. Jaffé,et al.  Electronegativity. I. Orbital Electronegativity of Neutral Atoms , 1962 .

[182]  Jerome W. Sidman.  Electronic Spectra and Structure of the Carbonyl Group , 1957 .

[183]  D. B. Chesnut,et al.  Theory of Isotropic Hyperfine Interactions in π‐Electron Radicals , 1958 .

[184]  Roald Hoffmann,et al.  Stereochemistry of Electrocyclic Reactions (福井謙一とフロンティア軌導理論) -- (参考論文) , 1965 .

[185]  R. Zahradník.  Elektronenspektren konjugierter Verbindungen im ultravioletten und sichtbaren Bereich , 1968 .

[186]  S. Huzinaga.  Variational Calculation of Ethylene , 1962 .

[187]  R. Berry,et al.  Low‐Lying Excited States of Mono‐olefins , 1968 .

[188]  Ernest R. Davidson,et al.  Studies in Configuration Interaction: The First-Row Diatomic Hydrides , 1969 .

[189]  R. Parr,et al.  Generalized Antisymmetrized Product Wave Functions for Atoms and Molecules , 1956 .

[190]  W. Kauzmann,et al.  Role of d‐Hybridization in the Pi Molecular Orbitals of Unsaturated Hydrocarbons , 1963 .

[191]  J. Acrivos.  Analysis of the A3(X3)3 nuclear spin system and π-electron coupled hyperfine splitting constants in aromatic hydrocarbons , 1962 .

[192]  B. Duke.  The Iterative Extended Hückel Method (IEHM) , 1968 .

[193]  J. Cizek.  On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , 1966 .

[194]  G. Re.  On the choice and definition of atomic‐orbital bases. I. General considerations; promotion and hybridization; electric dipole moments , 1967 .

[195]  L. Bartell.  On the Effects of Intramolecular van der Waals Forces , 1960 .

[196]  W. Kutzelnigg.  Die Lösung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der natürlichen Einelektronenfunktionen , 1963 .

[197]  R. Mcweeny,et al.  Symmetry properties of natural orbitals and geminals I. Construction of spin‐ and symmetry‐adapted functions , 1968 .

[198]  J. Pople,et al.  Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures , 1965 .

[199]  G. A. Clarke,et al.  Iterative Extended Hückel Theory , 1966 .

[200]  Bernard Pullman,et al.  Les Théories Électroniques de la Chimie Organique , 1952, Zeitschrift für Physikalische Chemie.

[201]  J. L. Franklin.  Prediction of Heat and Free Energies of Organic Compounds , 1949 .

[202]  W. A. Bernett.  A unified theory of bonding for cyclopropanes , 1967 .

[203]  C. Coulson.  The dipole moment of the C—H bond , 1942 .

[204]  J. A. Pople,et al.  A molecular orbital theory of hydrocarbons: I. bond delocalization in paraffins , 1964 .

[205]  H. Berthod,et al.  Sur les rôles respectifs des électrons σ et π dans les propriétés des dérivés halogénés des molécules conjuguées. Application à l'étude de l'uracile et du fluorouracile , 1967 .

[206]  Inga Fischer-Hjalmars,et al.  Deduction of the Zero Differential Overlap Approximation from an Orthogonal Atomic Orbital Basis , 1965 .

[207]  R. Mcweeny.  Charge Densities in Conjugated Systems , 1951 .

[208]  J. C. Slater.  Atomic Shielding Constants , 1930 .

[209]  E. Clementi,et al.  Electronic structure of large molecular systems , 1966 .

[210]  W. Moffitt,et al.  Some calculations on the ethylene molecule , 1953, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[211]  P. Millié,et al.  Structure électronique comparée des isomères conjugués du benzène , 1968 .

[212]  T. Allen.  Reciprocal Mean as a Measure of Covalent Bond Energy , 1957 .

[213]  G. Herzberg.  Zum Aufbau der zweiatomigen Moleküle , 1929 .

[214]  F. Hund.  Zur Frage der chemischen Bindung. II , 1932 .

[215]  O. Sǐnanoğlu,et al.  Sigma and Pi Changes in Valence States of Pi‐Electron Theory and One‐Center Coulomb Repulsion Parameters , 1965 .

[216]  G. Pilcher,et al.  Valence-states of boron, carbon, nitrogen and oxygen , 1962 .

[217]  J. Malrieu,et al.  Correlation Effects on ππ* Transition Energies in the Series of Linear Polyenes. III Dynamical Correlation Effects , 1970 .

[218]  A. Pullman,et al.  Sur le calcul des caractéristiques du squelette σ des molécules conjuguées , 1965 .

[219]  A. Pullman,et al.  The ionization potentials of the π- and lone-pair electrons of biochemical purines and pyrimidines☆ , 1964 .

[220]  Klaus Ruedenberg,et al.  Localized Atomic and Molecular Orbitals , 1963 .

[221]  D. W. Davies,et al.  The theory of the electric and magnetic properties of molecules , 1968 .

[222]  Max Wolfsberg,et al.  The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4− , 1952 .

[223]  E. Clementi,et al.  Electron Distributions in Small Molecules , 1962 .

[224]  G. Berthier,et al.  Spectre d’émission de cos+ , 1966 .

[225]  L. Wolniewicz,et al.  Polarizability of the Hydrogen Molecule , 1967 .

[226]  V. McKoy,et al.  Nonempirical Calculations on Excited States: The Formaldehyde Molecule , 1968 .

[227]  N. A. Kuebler,et al.  Assignment of the Ultraviolet Mystery Band of Olefins , 1966 .

[228]  Robert S. Mulliken,et al.  A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities , 1934 .

[229]  J. O'hare,et al.  Hyperpolarizabilities of Some Polar Diatomic Molecules , 1967 .

[230]  T. Arai,et al.  Correlation Energy and the One-Center Coulomb Repulsion Integral , 1963 .

[231]  L. Burnelle,et al.  The distortions of the ethylene molecule in its low-lying excited states—A four-electron treatment , 1965 .

[232]  A. Sklar,et al.  Calculations of the Lower Excited Levels of Benzene , 1938 .

[233]  G. G. Hall.  The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials , 1951, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[234]  Andrew Streitwieser,et al.  Molecular orbital theory for organic chemists , 1961 .

[235]  H. Taylor,et al.  Polarizability of molecular hydrogen. , 1968 .

[236]  G. Berthier,et al.  Structure électronique et spectres de resonance paramagnétique électronique des radicaux vinyle et cyclopropyle , 1968 .

[237]  Le problème de la réduction des intégrales électroniques dans la méthode L.C.A.O. améliorée , 1964 .

[238]  D. G. Carroll,et al.  Semiempirical Molecular Orbital Calculations. I. The Electronic Structure of H2O and H2S , 1966 .

[239]  N. Handy,et al.  A first solution, for LiH, of a molecular transcorrelated wave equation by means of restricted numerical integration , 1969, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[240]  R. Parr,et al.  Molecular Orbital Calculations of Vibrational Force Constants. I. Ethylene , 1948 .

[241]  Clemens C. J. Roothaan,et al.  New Developments in Molecular Orbital Theory , 1951 .

[242]  Josef Paldus,et al.  Stability Conditions for the Solutions of the Hartree—Fock Equations for Atomic and Molecular Systems. Application to the Pi‐Electron Model of Cyclic Polyenes , 1967 .

[243]  E. Clementi,et al.  Study of the Electronic Structure of Molecules. III. Pyrrole Ground‐State Wavefunction , 1967 .

[244]  S. F. Boys,et al.  Canonical Configurational Interaction Procedure , 1960 .

[245]  John D. Roberts,et al.  Basic principles of organic chemistry , 1965 .

[246]  F. Rossini.  Symposium on Fundamental Chemical Thermodynamics of Hydrocarbons and their Derivatives: Heat of Formation of Gaseous Hydrocarbons. , 1940 .

[247]  J. Lowe.  Horizontal and Vertical Correlation in Pi‐Electron Systems , 1964 .

[248]  C. S. Matthews,et al.  Entropy and Heat of Formation of Hydrocarbon Vapors , 1949 .

[249]  P. Lykos.  On the Parameters Used in Semiempirical Molecular Orbital Theory for Conjugated Hydrocarbons , 1961 .

[250]  E. Heilbronner,et al.  The theory of double bond fixation in conjugated hydrocarbons , 1966 .

[251]  T. Arai.  General Analysis of Various Methods of Atoms in Molecules , 1960 .

[252]  Robert S. Mulliken,et al.  The Assignment of Quantum Numbers for Electrons in Molecules. I , 1928 .

[253]  Klaus Rüdenberg,et al.  On the Three‐ and Four‐Center Integrals in Molecular Quantum Mechanics , 1951 .

[254]  E. R. Cohen,et al.  Our Knowledge of the Fundamental Constants of Physics and Chemistry in 1965 , 1965 .

[255]  L. Guibé,et al.  The nitrogen atom orbital populations in the azabenzenes as determined by their 14N nuclear quadrupole coupling constants , 1966 .

[256]  H. C. Longuet-Higgins,et al.  The Electronic Spectra of Aromatic Molecules IV: Excited States of Odd Alternant Hydrocarbon Radicals and Ions , 1955 .

[257]  M. Dewar.  Quantum Theory of Conjugated Systems , 1963 .

[258]  A. Pullman,et al.  Recherches théoriques sur les composés acétyléniques: I. — Structure électronique de l'acétylène , 1953 .

[259]  F. London,et al.  Zur Theorie und Systematik der Molekularkräfte , 1930 .

[260]  F. London,et al.  Théorie quantique des courants interatomiques dans les combinaisons aromatiques , 1937 .

[261]  M.J.S. Dewar,et al.  A re-evaluation of conjugation and hyperconjugation: The effects of changes in hybridisation on carbon bonds , 1959 .

[262]  L. Pauling.  The Nature Of The Chemical Bond , 1939 .

[263]  W. Lipscomb,et al.  Molecular SCF Calculations on CH4, C2H2, C2H4, C2H6, BH3, B2H6, NH3, and HCN , 1966 .

[264]  J. Pople,et al.  Induced Paramagnetic Ring Currents , 1966 .

[265]  B. Pullman,et al.  Recherches complémentaires sur la structure du fulvène et de l’heptafulvène. Incorporation du procédé de pariser et parr dans la méthode du champ moléculaire self-consistent , 1955 .

[266]  J. Lehn,et al.  Nitrogen nuclear quadrupole coupling constants in heterocyclic molecules from ab initio molecular-orbital wavefunctions , 1969 .

[267]  G. Berthier,et al.  Recherches théoriques sur l'ionisation des atomes en couche interne. - I. Etude des ions Al par la méthode du champ self-consistant , 1963 .

[268]  J. Bolton,et al.  Hyperfine coupling constants and their dependence on charge densities , 1963 .

[269]  J. Whitten,et al.  Gaussian Lobe Function Expansions of Hartree—Fock Solutions for the First‐Row Atoms and Ethylene , 1966 .

[270]  Jeremy I. Musher,et al.  On the Magnetic Susceptibility of Aromatic Hydrocarbons and , 1965 .

[271]  J. A. Gaunt.  A Theory of Hartree's Atomic Fields , 1928, Mathematical Proceedings of the Cambridge Philosophical Society.

[272]  G. G. Hall,et al.  Self-consistent perturbation theory for conjugated molecules , 1966 .

[273]  A. J. Coleman.  THE STRUCTURE OF FERMION DENSITY MATRICES , 1963 .

[274]  A. Pullman,et al.  Ab initio Calculations on cytosine, thymine and adenine , 1969 .

[275]  C. Bender.  NATURAL ORBITAL BASED ENERGY CALCULATION FOR HELIUM HYDRIDE AND LITHIUM HYDRIDE , 1966 .

[276]  R. Pitzer.  Optimized Molecular Orbital Wavefunctions for Methane Constructed from a Minimum Basis Set , 1967 .

[277]  J. Koutecký,et al.  Complete configuration interaction calculation of singlet energy levels of benzene in π-electron approximation , 1965 .

[278]  J. Linnett,et al.  The electronic structure of nitrogen dioxide , 1961 .

[279]  R. S. Mulliken.  Conjugation and hyperconjugation: a survey with emphasis on isovalent hyperconjugation , 1959 .

[280]  T. Arai.  New Approach to the Quantum‐Mechanical Analysis of the Electronic Structures of Molecules. The Method of Deformed Atoms in Molecules , 1957 .

[281]  R. S. Mulliken.  Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I , 1955 .

[282]  H. Silverstone,et al.  Valence States of Carbon in π‐Electron Systems. I. Alternant‐Hydrocarbon Ground States , 1967 .

[283]  Y. I'haya.  Recent Developments in the Generalized Hückel Method , 1964 .

[284]  R. Parr,et al.  Electronic States of Diatomic Molecules: The Oxygen Molecule , 1953 .

[285]  H. Jaffe,et al.  Interaction of Perpendicular π-Electron Systems , 1963 .

[286]  I. Shavitt,et al.  LCAO‐SCF Computations for Ethylene , 1968 .

[287]  W. Simpson,et al.  Experimental and Theoretical Study of Sigma‐Bond Electronic Transitions in Alkanes , 1967 .

[288]  R. B. Hermann.  Pi‐Electron Correlation in the Carbon Negative Ion Valence State , 1965 .

[289]  R. Hoffmann.  An Extended Hückel Theory. I. Hydrocarbons , 1963 .

[290]  G. G. Hall.  The molecular orbital theory of chemical valency. VI. Properties of equivalent orbitals , 1950, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[291]  R. Mcweeny,et al.  Spin polarization effects in paramagnetic molecules calculations on the NH2 radical , 1963 .

[292]  A. Denis,et al.  Some effects of protonation on the electronic structure of pyridine and cytosine , 1968 .

[293]  R. S. Mulliken.  Quelques aspects de la théorie des orbitales moléculaires , 1949 .

[294]  Hiroshi Suzuki.  Relations between Electronic Absorption Spectra and Spatial Configurations of Conjugated Systems. I. Biphenyl , 1959 .

[295]  K. Watanabe,et al.  Absorption Coefficients of Ethylene in the Vacuum Ultraviolet , 1953 .

[296]  W. Kutzelnigg,et al.  The hartree-fock and the correlation energies of the H + 3 ion and their dependence on the nuclear configuration , 1967 .

[297]  W. Moffitt,et al.  Atoms in molecules and crystals , 1951, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.