The calculation of NMR and ESR spectroscopy parameters using density functional theory
暂无分享,去创建一个
Leif A. Eriksson | Dennis R. Salahub | Olga L. Malkina | Vladimir G. Malkin | D. Salahub | L. Eriksson | O. Malkina | V. G. Malkin
[1] Louis Noodleman,et al. Fe(CO)4XXX radical anion: theoretical study of the electronic structure and magnetic properties , 1991 .
[2] B. Engels,et al. Study of the hyperfine coupling constants (14N and 1H) of the NH2 molecules in the X 2B1 ground state and the A 2A1 excited state , 1992 .
[3] G. Seifert,et al. Nuclear magnetic shielding in molecules. The application of GIAO's in LCAO-Xα-calculations , 1990 .
[4] S. Karna,et al. Ab initio MO calculations of hyperfine coupling constants. A basis set study for 19F, 35Cl, 19F 2−, and 35Cl 2− , 1989 .
[5] G. Segal. Semiempirical Methods of Electronic Structure Calculation , 1977 .
[7] E. Davidson,et al. Configuration interaction calculations on the propane radical cation, C3H8+ , 1990 .
[8] Jacques Weber,et al. Electronic structure of metallocene compounds. 3. Comparison of the results of multiple-scattering X.alpha. calculations with various electronic observables of cobaltocene , 1982 .
[9] W. Goddard,et al. Excited States of H2O using improved virtual orbitals , 1969 .
[10] G. Seifert,et al. LCAO Xα calculations of nuclear magnetic shielding in molecules , 1985 .
[11] Werner Kutzelnigg,et al. Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities , 1982 .
[12] J. Markley,et al. Calculation of nuclear spin-spin coupling constants with ab initio molecular orbital wave functions , 1993 .
[13] R. W. Fessenden,et al. Carbon-13 hyperfine constants of methyleneamidogen, hydroxymethyleneamidogen and aminooxomethyl radicals , 1988 .
[14] I. Carmichael. Isotropic coupling constants for the atoms boron-fluorine from correlated calculations based on spin-unrestricted wave functions , 1989 .
[15] V. Tschinke,et al. On the shape of spherically averaged Fermi-hole correlation functions in density functional theory. 1. Atomic systems , 1989 .
[16] E. Cochran,et al. ESR Studies of Inorganic Free Radicals in Photolytic Systems , 1962 .
[17] P. Pyykkö,et al. Relativistically parameterized extended Hückel calculations , 1981 .
[18] L. B. Knight. ESR investigations of molecular cation radicals in neon matrices at 4 K: generation, trapping, and ion-neutral reactions , 1986 .
[19] Dennis R. Salahub,et al. Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation , 1992 .
[20] C. J. Grayce,et al. Electron-gas theory of the chemical shift , 1990 .
[21] Shuji Saito,et al. Microwave spectrum of nitrogen dioxide in excited vibrational states—Equilibrium structure , 1983 .
[22] I. Carmichael. Ab initio coupled-cluster calculations of isotropic hyperfine splitting in some diatomic hydrides , 1990 .
[23] S. Lunell,et al. Theoretical confirmation of the e.s.r. spectrum of the ethane cation , 1989 .
[24] R. W. Fessenden,et al. Carbon-13 hyperfine constants of allyl radical , 1988 .
[25] Tom Ziegler,et al. The influence of self‐consistency on nonlocal density functional calculations , 1991 .
[26] J. Simons,et al. Calculation of hyperfine coupling constants of the ground state X 3Σ− of NH and B2 , 1993 .
[27] W. G. Schneider,et al. Proton Magnetic Resonance Chemical Shift of Free (Gaseous) and Associated (Liquid) Hydride Molecules , 1958 .
[28] H. Fukui. The calculation of nuclear spin coupling constants from LCAO-SCF-Xalpha wavefunctions , 1976 .
[29] G. Scuseria,et al. Spin–spin coupling constants of CO and N2 , 1987 .
[30] Cynthia J. Jameson. Gas-phase NMR spectroscopy , 1991 .
[31] R. Bartlett,et al. A theoretical study of hyperfine coupling constants , 1994 .
[32] D. Salahub,et al. Calculations of NMR shielding constants beyond uncoupled density functional theory. IGLO approach , 1993 .
[33] J. Gauss. Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts , 1993 .
[34] A. Allerhand,et al. Ultrahigh resolution NMR. 6. Observation of resolved carbon-13-nitrogen-15 scalar splittings in carbon-13 NMR spectra of samples of natural isotopic composition , 1987 .
[35] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[36] S. Huzinaga,et al. VIRTUAL ORBITALS IN HARTREE--FOCK THEORY. , 1970 .
[37] Dennis R. Salahub,et al. Calculation of spin—spin coupling constants using density functional theory , 1994 .
[38] H. Fukui,et al. Calculation of the nuclear spin–spin coupling constants. VI. Many‐body perturbation theoretic calculation of electron correlation effect , 1991 .
[39] S. Kukolich. Proton magnetic shielding tensors from spin-rotation measurements on formaldehyde and ammonia , 1975 .
[40] V. Barone,et al. Theoretical investigation of the EPR spectrum of the cyclopropyl radical , 1993 .
[41] R. Bartlett,et al. Electronic structure and vertical excitation spectrum of methylene amidogen CH2N , 1983 .
[42] R. Mcweeny,et al. Methods Of Molecular Quantum Mechanics , 1969 .
[43] L. B. Knight,et al. An ESR investigation of the formaldehyde cation radicals (H2 12CO+ and H2 13CO+) in neon matrices at 4 K , 1984 .
[44] B. Engels,et al. Study of the hyperfine coupling constants of the molecules NH2, NHD and ND2 , 1990 .
[45] I. Carmichael. Ab initio molecular orbital calculations on the tert-butyl radical, its isoelectronic neighboring radical ions and their third-row congeners , 1985 .
[46] P. Jørgensen,et al. The nuclear spin—spin coupling in N2 and CO , 1993 .
[47] V. Naik,et al. Matrix isolation study of iron-chromium (FeCr) molecules and SCF-X.alpha.-scattered wave molecular orbital calculations on iron-iron (Fe2) and iron-chromium (FeCr) diatomics , 1983 .
[48] R. J. Boyd,et al. The effect of a neon matrix on the hyperfine structure of CH+4. A model study , 1993 .
[49] R. J. Boyd,et al. Energy component analysis of the Jahn–Teller effect in the methane radical cation , 1991 .
[50] M. Karplus. Contact Electron‐Spin Coupling of Nuclear Magnetic Moments , 1959 .
[51] V. Barone,et al. Theoretical approach to fluorine substitution in X2NO and X2CN free radicals. Comparison between ab initio UHF and RHF + perturbation treatments , 1983 .
[52] J. Perdew,et al. Erratum: Density-functional approximation for the correlation energy of the inhomogeneous electron gas , 1986, Physical review. B, Condensed matter.
[53] D. B. Chesnut,et al. Chemical shifts and bond modification effects for some small first‐row‐atom molecules , 1986 .
[54] C. Sederholm,et al. Temperature-Dependent Chemical Shifts in the NMR Spectra of Gases , 1961 .
[55] K. Thuomas,et al. Ab initio MO LCAO UHF calculations of magnetic hyperfine interactions in NO3 and NO2−3. Hyperfine and quadrupole couplings from endor data for NO2−3 , 1976 .
[56] W. Weltner. Magnetic atoms and molecules , 1983 .
[57] C. J. Grayce,et al. An electron gas calculation of the nuclear magnetic shielding tensor of 3Σu + H2 , 1991 .
[58] Single-Excitation Configuration Interaction Calculations of Hyperfine Coupling Constants of Small π and σ Radicals , 1992 .
[59] D. Feller. An abinitio study of the magnetic hyperfine properties of F−2(2Σ+u) , 1990 .
[60] Pekka Pyykkö,et al. Relativistic effects in structural chemistry , 1988 .
[61] M. Paddon-Row,et al. Dynamic Jahn-Teller effect in methane radical cation. Location of the transition structures for hydrogen scrambling and inversion , 1985 .
[62] L. Eriksson,et al. Isotope substitution effects on preferred conformations of some hydrocarbon radical cations , 1992 .
[63] A. Avoird,et al. Hartree–Fock–Slater–LCAO calculations on the Cu(II) bis(dithiocarbamate) complex; magnetic coupling parameters and optical spectrum , 1980 .
[64] Jan K. Labanowski,et al. Density Functional Methods in Chemistry , 1991 .
[65] D. Chipman. Calculation of spin densities in diatomic first‐row hydrides , 1989 .
[66] J. Kowalewski. Calculations of nuclear spin—spin coupling constants , 1977 .
[67] Joseph Callaway,et al. Inhomogeneous Electron Gas , 1973 .
[68] K. Evenson,et al. The far-infrared Laser Magnetic Resonance spectrum of the 17OH radical: Determination of nuclear hyperfine parameters , 1987 .
[69] W. Kutzelnigg,et al. The MC-IGLO method , 1993 .
[70] Dennis R. Salahub,et al. Gaussian density functional calculations on hydrogen-bonded systems , 1992 .
[71] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[72] G. Scuseria,et al. Nuclear spin-spin coupling in the methane isotopomers , 1991 .
[73] Notker Rösch,et al. A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’ , 1987 .
[74] P. Pyykko. Relativistic theory of nuclear spin-spin coupling in molecules , 1977 .
[75] V. Barone,et al. Vibro-rotational analysis of Si2C from an ab initio potential energy surface. A comparison between perturbative and variational methods , 1992 .
[76] R. J. Boyd,et al. A comparative study of the hyperfine structures of neutral nitrogen oxides: DFT vs CISD results , 1994 .
[77] M. Schindler,et al. Ab initio calculation of magnetic properties by the “direct” IGLO method , 1992 .
[78] L. Eriksson,et al. Electronic and hyperfine structures of hydrocarbon radical cations , 1991 .
[79] L. B. Knight,et al. ESR investigations of H2O+, HDO+, D2O+, and H2 17O+ isolated in neon matrices at 4 K , 1983 .
[80] N. Handy,et al. The determination of magnetisabilities using density functional theory , 1994 .
[81] H. Nakatsuji,et al. Calculation of the hyperfine splitting constants for the ground and excited states of NH2 radical , 1992 .
[82] C. Mijoule,et al. Density functional theory applied to proton-transfer systems. A numerical test , 1993 .
[83] Y. Xiao-zeng,et al. Theoretical calculations of carbon‐13 NMR chemical shifts via the Xα‐scattered wave method , 1985 .
[84] E. Davidson,et al. Experimental evidence for a C2v (2B1) ground-state structure of the methane cation radical: ESR and ab initio CI investigations of methane cation radicals (CH4+ and CD2H2+) in neon matrixes at 4 K , 1984 .
[85] E. Cochran,et al. ESR Detection of the Cyanogen and Methylene Imino Free Radicals , 1962 .
[86] R. J. Boyd,et al. A density functional theory study of the hyperfine structures of the atoms B to O and the species NH2 and NH+3. , 1994 .
[87] E. Oldfield,et al. Methods for computing nuclear magnetic resonance chemical shielding in large systems. Multiple cluster and charge field approaches , 1993 .
[88] D. Salahub,et al. Gaussian density functional calculations on the allyl and polyene radicals: C3H5 to C11H13 , 1991 .
[89] J. Tossell,et al. Nuclear magnetic shieldings and molecular structure , 1993 .
[90] S. Lunell,et al. Equilibrium structure and hyprfine parameters of the ethane cation , 1990 .
[91] S. Lunell,et al. Ab initio SCF and CI study of the cyclopropane/trimethylene radical cations , 1989 .
[92] B. Engels. Estimation of the influence of the configurations neglected within truncated multi-reference CI wavefunctions on molecular properties , 1991 .
[93] C. Slichter. Principles of magnetic resonance , 1963 .
[94] Bernd Engels,et al. Theoretical study of electron spin resonance parameters: H2CN and H2CO+ , 1994 .
[95] Erich Wimmer,et al. Density functional Gaussian‐type‐orbital approach to molecular geometries, vibrations, and reaction energies , 1992 .
[96] H. Ågren,et al. Indirect nuclear spin–spin coupling constants from multiconfiguration linear response theory , 1992 .
[97] S. Lunell,et al. Equilibrium geometries and hyperfine interactions in propane and cyclopropane cations , 1984 .
[98] W. Weltner,et al. ESR of the CN Radical in Inert Matrices , 1970 .
[99] E. Oldfield,et al. Chemical shifts in proteins : an ab initio study of carbon-13 nuclear magnetic resonance chemical shielding in glycine, alanine, and valine residues , 1993 .
[100] A. Lund,et al. Radical Ionic Systems , 1991 .
[101] Sharon Brewer,et al. Geometry optimization and computation of the electronic structure of benzene-vanadium ((C6H6)V2) molecules by the local-density-functional LCAO method , 1992 .
[102] E. Oldfield,et al. Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initio approach. , 1993, Science.
[103] R. P. Messmer,et al. Errors in the Slater transition state method for spin‐polarized calculations of localized core levels , 1982 .
[104] A. Hansen,et al. NMR shielding calculations beyond coupled Hartree—Fock: second-order correlation effects in localized-orbital/local-origin calculations of molecules containing phosphorus☆ , 1990 .
[105] R. H. Schuler,et al. ELECTRON SPIN RESONANCE STUDIES OF TRANSIENT ALKYL RADICALS , 1963 .
[106] Tatsuhisa Kato,et al. ESR and optical studies on the cation-radical of pyridine in Aγ-irradiated rigid matrix at low temperatures , 1979 .
[107] S. F. Boys,et al. A Quantum Variational Calculation for HCHO , 1960 .
[108] Robert L. Kuczkowski,et al. Molecular structures of gas‐phase polyatomic molecules determined by spectroscopic methods , 1979 .
[109] K. Nunome,et al. Electron spin resonance studies of structures and reactions of radical cations of a series of cycloalkanes in low-temperature matrices , 1984 .
[110] E. Davidson,et al. A multireference CI determination of the isotropic hyperfine constants for first row atoms B–F , 1988 .
[111] A. Bondi. van der Waals Volumes and Radii , 1964 .
[112] S. Karna,et al. The hyperfine coupling constants of 19F −2: An ab initio MRD‐CI basis set study , 1989 .
[113] B. Roux,et al. The backbone 15N chemical shift tensor of the gramicidin channel. A molecular dynamics and density functional study , 1995 .
[114] R. Bartlett,et al. Spin density of radicals by finite field many‐body methods , 1985 .
[115] J. Perdew,et al. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. , 1986, Physical review. B, Condensed matter.
[116] G. Hills,et al. Fine and hyperfine parameters for NH2 in X̃2B1(000) , 1982 .
[117] D. Chipman. Gaussian basis sets for calculation of spin densities in first-row atoms , 1989 .
[118] Zunger,et al. Chemical trends in ground- and excited-state properties of interstitial 3d impurities in silicon. , 1985, Physical review. B, Condensed matter.
[119] J. Perdew,et al. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. , 1986, Physical review. B, Condensed matter.
[120] Vignale,et al. Density-functional theory in strong magnetic fields. , 1987, Physical review letters.
[121] T. Dunning,et al. Theoretical studies of the reactions of HCN with atomic hydrogen , 1985 .
[122] R. J. Boyd,et al. A density functional theory study of the free radicals NH2, NF2, NCl2, PH2, PF2, and PCl2. , 1994 .
[123] W. Bouma,et al. The Ionization of Alkanes , 1983 .
[124] Jackson,et al. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.
[125] Goodwin,et al. Density-functional study of niobium clusters. , 1993, Physical review. A, Atomic, molecular, and optical physics.
[126] A. Jameson,et al. Absolute shielding scale for 31P from gas-phase NMR studies , 1990 .
[127] G. Scuseria,et al. Calculation of spectra and spin–spin coupling constants using a coupled–cluster polarization propagator method , 1987 .
[128] R. E. Moss,et al. Advanced Molecular Quantum Mechanics , 1973 .
[129] Bernd Engels,et al. A detailed study of the configuration selected multireference configuration interaction method combined with perturbation theory to correct the wave function , 1994 .
[130] R. Bechmann,et al. Numerical data and functional relationships in science and technology , 1969 .
[131] E. Davidson,et al. One- and two-electron integrals over cartesian gaussian functions , 1978 .
[132] Evert Jan Baerends,et al. Electronic structure, magnetic properties, ESR, and optical spectra for 2-iron ferredoxin models by LCAO-X.alpha. valence bond theory , 1984 .
[133] E. Davidson,et al. Difficulties inab initio CI calculations of the hyperfine structure of small radicals , 1985 .
[134] R. Overill. Towards the truly nonempirical computation of hyperfine interactions: A contribution to the debate on the t‐butyl radical , 1991 .
[135] S. Wille,et al. 15N nuclear magnetic shielding scale from gas phase studies , 1980 .
[136] Wilfried Meyer,et al. PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane , 1973 .
[137] B. Doleman,et al. MRSD-CI and LDF studies of the VN X 3Δ and D 3Π states , 1993 .
[138] John P. Perdew,et al. Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities , 1983 .
[139] Salahub,et al. Theoretical study of the structure and binding of iron clusters: Fen (n <= 5). , 1993, Physical review. B, Condensed matter.
[140] A. Hibbert. Developments in atomic structure calculations , 1975 .
[141] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[142] J. Gauss. Calculation of NMR chemical shifts at second-order many-body perturbation theory using gauge-including atomic orbitals , 1992 .
[143] Theoretical study of the properties of methyl radical , 1983 .
[144] J. K. Raney,et al. Additional studies concerning the existence of "O3F2" , 1968 .
[145] E. Davidson,et al. Ab initio configuration interaction calculations of the hyperfine structure in small radicals , 1984 .
[146] G. Scuseria. A systematics study of the AB initio diamagnetic spin-orbital contribution to calculated spin-spin coupling constants , 1986 .
[147] J. R. Cavanaugh,et al. Proton Chemical Shifts for the Alkyl Derivatives , 1961 .
[148] N. Handy,et al. The determination of hyperpolarisabilities using density functional theory , 1993 .
[149] M. Nilges,et al. Computational challenges for macromolecular structure determination by X-ray crystallography and solution NMRspectroscopy , 1993, Quarterly Reviews of Biophysics.
[150] Spin-spin coupling constants between carbons separated by more than one bond , 1991 .
[151] Peter Pulay,et al. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations , 1990 .
[152] D. Salahub,et al. Density functional calculations of isotropic hyperfine coupling constants of radical cations , 1993 .
[153] D. Chipman. The spin polarization model for hyperfine coupling constants , 1992 .
[154] D. Salahub,et al. New algorithm for the optimization of geometries in local density functional theory , 1990 .
[155] C. Cerjan,et al. Numerical grid methods and their application to Schrödinger's equation , 1993 .
[156] B. Fung,et al. Carbon-13 chemical shift anisotropies of pyridine and diazines , 1985 .
[157] W. Kutzelnigg. Ab initio calculation of molecular properties , 1989 .
[158] J. Morton,et al. Paramagnetic oxides of nitrogen observed in a sulfur hexafluoride matrix , 1979 .
[159] On the relaxation effect in the Slater transition state , 1979 .
[160] Martin Karplus,et al. Vicinal Proton Coupling in Nuclear Magnetic Resonance , 1963 .
[161] V. Barone,et al. Density functional approach to the structures and EPR parameters of open shell systems. The case of fluorovinyl radicals , 1993 .
[162] E. M. Loebl,et al. Theoretical foundations of electron spin resonance , 1978 .
[163] D. Salahub,et al. The hyperfine structures of small radicals from density functional calculations , 1994 .
[164] J. W. Moskowitz,et al. One‐Electron Properties of Near‐Hartree–Fock Wavefunctions. II. HCHO, CO , 1969 .
[165] C. D. Cornwell,et al. Vibrational Corrections to the Nuclear‐Magnetic Shielding and Spin–Rotation Constants for Hydrogen Fluoride. Shielding Scale for 19F , 1968 .
[166] J. Kowalewski. Calculations of Nuclear Spin-Spin Couplings , 1982 .
[167] R. Parr. Density-functional theory of atoms and molecules , 1989 .
[168] A. Jameson,et al. Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C , 1987 .
[169] B. Engels,et al. The hyperfine coupling constants of the X3? states of NH , 1989 .
[170] Dennis R. Salahub,et al. Calculations of NMR shielding constants by uncoupled density functional theory , 1993 .
[171] G. Hills,et al. Microwave optical double resonance spectroscopy of ND2 in (000) of X̃ 2B1 , 1983 .
[172] A. Laaksonen,et al. Finite perturbation–configuration interaction calculations of nuclear spin–spin coupling constants. I. The first row hydrides and the hydrogen molecule , 1979 .
[173] S. Karna,et al. Ab initio configuration-interaction studies of the ground state potential energy and hyperfine coupling constants of 35Cl- 2 , 1990 .
[174] Dennis R. Salahub,et al. Nuclear magnetic resonance spin-spin coupling constants from density functional theory: Problems and results , 1996 .
[175] John C. Slater,et al. The self-consistent field for molecules and solids , 1974 .
[176] Marvin L. Cohen,et al. Electronic structure of solids , 1984 .
[177] W. Meyer. Calculation of Fermi Contact Hyperfine Splitting for Small Atoms and Molecules , 1969 .
[178] D. P. Cobranchi,et al. An ESR investigation of the F - 2 radical anion in neon matrices at 4 K , 1986 .
[179] Boris F. Kim,et al. Matrix isolation spectroscopy in methane. Isotropic ESR spectrum of HC17O , 1985 .
[180] R. Miller,et al. A comparison of unrestricted Hartree–Fock‐ and restricted open‐shell Hartree–Fock‐based methods for determining the magnetic hyperfine parameters of NO (X 2Π) , 1993 .
[181] A. Lund,et al. Radical ionic systems : properties in condensed phases , 1991 .
[182] S. Huzinaga,et al. Virtual Orbitals in Hartree–Fock Theory. II , 1971 .
[183] J. Michl,et al. LOW-TEMPERATURE CARBON-13 MAGNETIC RESONANCE OF SOLIDS. 1. ALKENES AND CYCLOALKENES , 1980 .
[184] Peter Politzer,et al. Gaussian-2 and Density Functional Studies of H2N - NO2 Dissociation, Inversion, and Isomerization , 1992 .
[185] Vignale,et al. Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields. , 1988, Physical review. B, Condensed matter.