P. Hay

发表

Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

W. R. Wadt, P. Hay, 1985 .

Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

W. R. Wadt, P. Jeffrey Hay, P. Hay, 1985 .

Computational Studies of Cobalt-Substituted Aluminophosphates †

N. Henson, P. Hay, A. Redondo, 2000 .

Ab initio effective core potentials for molecular calculations

W. R. Wadt, P. Hay, 1984 .

Generalized valence bond description of bonding in low-lying states of molecules

W. Goddard, P. Hay, T. Dunning, 1973 .

Relativistic contributions to the low‐lying excitation energies and ionization potentials of the transition metals

Richard L. Martin, P. Hay, R. L. Martin, 1981 .

Synthesis of Imido Analogs of the Uranyl Ion

B. Scott, P. Hay, E. Batista, 2005, Science.

Evidence for the involvement of 5f orbitals in the bonding and reactivity of organometallic actinide compounds: thorium(IV) and uranium(IV) bis(hydrazonato) complexes.

B. Scott, C. Graves, T. Cantat, 2008, Journal of the American Chemical Society.

Hydrolysis of ferric ion in water and conformational equilibrium

Richard L. Martin, P. Jeffrey Hay, Lawrence R. Pratt, 1998 .

Covalency trends in group IV metallocene dichlorides. chlorine K-edge X-ray absorption spectroscopy and time dependent-density functional theory.

Richard L. Martin, Ping Yang, P. Hay, 2008, Inorganic chemistry.

Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2− (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

Richard L. Martin, G. Schreckenbach, P. Hay, 1999 .

Theoretical studies of CO adsorption on H-ZSM-5 and hydrothermally treated H-ZSM-5

P. Hay, A. Redondo, H. Brand, 1997 .

Application of Gradient-Corrected Density Functional Theory to the Structures and Thermochemistries of $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$

Richard L. Martin, T. Russo, P. Hay, 1995, chem-ph/9502008.

An Assessment of Density Functional Methods for Calculating Thermochemistries of Si−H−Cl Compounds

P. Hay, 1996 .

Theoretical studies of H2 desorption processes in chemical vapor deposition of boron-doped silicon surfaces

Richard L. Martin, J. Kress, P. Hay, 1999 .

Theoretical studies of the valence electronic states and the 1Πu←X1Σ+g absorption spectrum of the F2 molecule

P. Hay, D. C. Cartwright, 1979 .

Ab initio studies of the electronic structure of UF6, UF6/+/, and UF6/-/ using relativistic effective core potentials

W. R. Wadt, R. Raffenetti, P. Hay, 1979 .

Role of d and f orbitals in the geometries of low-valent actinide compounds. Ab initio studies of U(CH{sub 3}){sub 3}, Np(CH{sub 3}){sub 3}, and Pu(CH{sub 3}){sub 3}

Richard L. Martin, J. V. Ortiz, P. Hay, 1992 .

Theoretical Studies of the Properties and Solution Chemistry of AnO22+and AnO2+Aquo Complexes for An = U, Np, and Pu

Richard L. Martin, G. Schreckenbach, P. Hay, 2000 .

Geometries and energies of the excited states of O3 from ab initio potential energy surfaces

P. Jeffrey Hay, P. Hay, T. Dunning, 1977 .

Investigation of the role of triplet states in the Wulf bands of ozone

Richard L. Martin, P. Hay, M. Braunstein, 1995 .

The lowest excited 1A2 and 1B1 states of ozone: Two conical intersections and their impact on photodissociation

Richard L. Martin, R. T. Pack, P. Hay, 1991 .

Theoretical results for the excited states of ozone

P. Hay, W. A. Goodard, 1972 .

Theoretical evidence for bound electronic excited states of ozone

W. Goddard, P. Hay, T. Dunning, 1973 .

Polarization CI wavefunctions: the valence states of the NH radical

P. Hay, T. Dunning, 1976 .

AB INITIO STUDIES OF THE ELECTRONIC STRUCTURE AND GEOMETRY OF URANIUM PENTAFLUORIDE USING RELATIVISTIC EFFECTIVE CORE POTENTIALS

W. R. Wadt, P. Hay, 1979 .

Spin–orbit coupling and inelastic transitions in collisions of O(1D) with Ar, Kr, and Xe

W. R. Wadt, P. Hay, J. Cohen, 1979 .

Photodissociation of ozone in the Hartley band. Exploratory potential energy surfaces and molecular dynamics

E. Heller, R. T. Pack, P. Hay, 1982 .

Cluster studies of La2CuO4: CuO6

Richard L. Martin, P. Hay, R. L. Martin, 1993 .

All‐electron and valence‐electron calculations on AgH, Ag2, and AgO

Richard L. Martin, P. Hay, R. L. Martin, 1985 .

Generalized valence bond wavefunctions for the low lying states of methylene

W. Goddard, P. Hay, W. Hunt, 1972 .

Ab initio effective core potentials for molecular calculations. II. All‐electron comparisons and modifications of the procedure

W. R. Wadt, P. Hay, L. R. Kahn, 1978 .

Theoretical studies of organometallic complexes of uranium involving nitrogen ligands using density functional approaches.

P. Hay, 2003, Faraday discussions.

Electronic states of the quadruply bonded Re/sub 2/Cl/sub 8//sup 2 -/ species: an ab initio theoretical study

P. Hay, 1982 .

Estimation of the integral cross section for dissociative excitation of F2 by electron impact

D. C. Cartwright, P. Hay, S. Trajmar, 1991 .

The electronic states of KrF

P. Hay, T. Dunning, 1977 .

On the calculation of natural orbitals by perturbation theory

P. Hay, 1973 .

Density functional calculations on first‐row transition metals

T. Russo, P. Hay, R. L. Martin, 1994, chem-ph/9403005.

Defining Electronic Excited States Using Time-Resolved Infrared Spectroscopy and Density Functional Theory Calculations†

D. Dattelbaum, T. Meyer, P. Hay, 2004 .

Effects of B and S on Ni3Al Grain Boundaries

A. Voter, R. Albers, P. Hay, 1989 .

Intramolecular and dissociation dynamics of the CF2Br radical

T. R. Gosnell, D. Thompson, P. Hay, 1992 .

Hydrolysis of ferric ion in water and conformational equilibrium

L. Pratt, P. Hay, R. L. Martin, 1997, physics/9710026.

Ab initio theoretical studies of dihydrogen coordination vs. oxidative addition of H2 to five-coordinate tungsten complexes

P. Hay, 1987 .

Application of Gradient-Corrected Density Functional Theory to the Structures and Thermochemistries of $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$

T. Russo, P. Hay, R. L. Martin, 1995, chem-ph/9502008.

Theoretical study of curve crossing: ab initio calculations on the four lowest 1Σ+ states of LiF

I. Shavitt, P. Hay, L. R. Kahn, 1974 .

Radiative Lifetimes for the A2II and B2SIGMA+ Electronic States of the CN Molecule

P. Hay, D. C. Cartwright, 1982 .

Theoretical studies of Ni/sub 3/Al and NiAl with impurities

A. Voter, R. Albers, P. Hay, 1988 .

Vibrational frequencies of transition metal chloride and oxo compounds using effective core potential analytic second derivatives

T. Russo, A. Rappé, P. Hay, 1995 .

A theoretical study of possible benzene dimerizations under high‐pressure conditions

W. R. Wadt, P. Hay, D. Kleier, 1983 .

Theoretical studies of chemisorbed oxygen on Ag(110)

P. Hay, R. L. Martin, 1983 .

Generalized valence bond calculations on the ground state (X 1Σ+g) of nitrogen

D. C. Cartwright, P. Hay, T. Dunning, 1976 .

Low‐lying electronic states of the rare gas oxides

P. Hay, T. Dunning, 1977 .

The relative energies of SF−6 and SF6 as a function of geometry

P. Hay, 1982 .

The A 2Π–X 2Σ+ red and B 2Σ+–X 2Σ+ violet systems of the CN radical: Accurate multireference configuration interaction calculations of the radiative transition probabilities

P. Knowles, H. Werner, P. Hay, 1988 .

The covalent and ionic states of the xenon halides

P. Hay, T. Dunning, 1978 .

Electronic states of Ar2F and Kr2F

W. R. Wadt, P. Hay, 1978 .

Relativistic and nonrelativistic effective core potentials for xenon. Applications to XeF, Xe2, and Xe2+

W. R. Wadt, P. Hay, L. R. Kahn, 1978 .

Electronic states of Zn2. Ab initio calculations of a prototype for Hg2

R. Raffenetti, P. Hay, T. Dunning, 1976 .

Electronic states of KrF

P. Hay, T. Dunning, 1976 .

Charge distributions and effective atomic charges in transition-metal complexes using generalized atomic polar tensors and topological analysis

J. Cioslowski, P. Hay, J. P. Ritchie, 1990 .

Organometallic uranium(V)-imido halide complexes: from synthesis to electronic structure and bonding.

B. Scott, J. Thompson, C. Graves, 2008, Journal of the American Chemical Society.

Hydrogen evolution from organic "hydrides".

B. Scott, W. Tumas, P. Hay, 2005, Chemical communications.

Ab initio static polarisabilities of N2 and linear symmetric CO2 in the Hartree-Fock approximation: variation with internuclear separation

P. Hay, M. Morrison, 1977 .

Relativistic effects in ab initio effective core potentials for molecular calculations. Applications to the uranium atom

R. D. Cowan, P. Hay, L. R. Kahn, 1978 .

THE SYNTHESIS AND ACTINIDE AND LANTHANIDE COMPLEXATION OF“ SOFT” DONOR LIGANDS: COMPARISON BETWEEN 4-BENZOYL-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-THIONE ( HBMPPT) AND 4-THIOBENZOYL-2,4-DIHYDRO-5-METHYL-2-PHENYL-3H-PYRAZOL-3-ONE ( HTBMPP) WITH TRI-n-OCTYLPHOSPHINE OXIDE (TOPO) SYNERGIST FOR Am(

Barbara F. Smith, P. Hay, G. Jarvinen, 1989 .

Ab initio theoretical studies of a novel tungsten dihydrogen complex

P. Hay, 1984 .

Theoretical investigations of the low‐lying doublet states of NO2

P. Hay, 1973 .

Theoretical Studies of the Electronic Structure of Compounds of the Actinide Elements

P. Hay, B. Bursten, J. Blaudeau, 2006 .

Nitrogen inversion as a diastereomeric relay in azasugar synthesis: the first synthesis of adenophorine.

B. G. Davis, P. Hay, T. Claridge, 2003, Angewandte Chemie.

An effective core potential study of the mono‐ and tetracarbonyls of Ni, Pd, and Pt

P. Hay, C. Rohlfing, 1985 .

Orbital interactions in metal dimer complexes

Roald Hoffmann, P. Jeffrey Hay, Jack C. Thibeault, 1975 .

Dearomatization and functionalization of terpyridine by lutetium(III) alkyl complexes.

B. Scott, P. Hay, J. Kiplinger, 2006, Journal of the American Chemical Society.

Tris(bis(trimethylsilyl)amido)samarium: X-ray structure and DFT study.

B. Scott, P. Hay, E. Brady, 2003, Inorganic chemistry.

Highly diastereoselective additions to polyhydroxylated pyrrolidine cyclic imines: ready elaboration of aza-sugar scaffolds to create diverse carbohydrate-processing enzyme probes.

B. G. Davis, P. Hay, S. Courtney, 2003, Chemistry.

DFT Study of Tris(bis(trimethylsilyl)methyl)lanthanum and -samarium

P. Hay, R. Poli, D. L. Clark, 2002 .

A comparative study of pi-arene-bridged lanthanum arylamide and aryloxide dimers. Solution behavior, exchange mechanisms, and X-ray crystal structures of La2(NH-2,6-iPr2C6H3)6, La(NH-2,6-iPr2C6H3)3(THF)3, and La(NH-2,6-iPr2C6H3)3(py)2.

B. Scott, P. Hay, D. L. Clark, 2004, Journal of the American Chemical Society.

Ab initio studies of the metal-metal bond in octachlorodirhenate(2-)

P. Hay, 1978 .

Dinuclear Trivalent and Mixed-Valence Uranium [(−CH2−)5]4-calix[4]tetrapyrrole Complexes with Short Intermetallic Distances

P. Hay, L. Thompson, G. Yap, 2001 .

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition‐metal atoms

P. Jeffrey Hay, P. Hay, 1977 .

Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory

P. Jeffrey Hay, P. Hay, 2002 .

Oxidative addition of hydrogen to bis(phosphine)platinum(0) complexes: an ab initio theoretical treatment

J. Noell, P. Hay, 1982 .

Investigation of the effects of boron on Ni_3Al grain boundaries by atomistic simulations

A. Voter, R. Albers, P. Hay, 1990 .

Revised Basis Sets for the LANL Effective Core Potentials.

Richard L Martin, P. Hay, Lindsay E Roy, 2008, Journal of chemical theory and computation.

Synthesis and reactivity of the imido analogues of the uranyl ion.

B. Scott, P. Hay, E. Batista, 2006, Journal of the American Chemical Society.

Systematic studies of early actinide complexes: uranium(IV) fluoroketimides.

B. Scott, J. Thompson, Ping Yang, 2007, Inorganic chemistry.

Theoretical studies of the structures and electronic properties of U(NH2)3 and Np(NH2)3

P. Hay, R. L. Martin, 1994 .

Theoretical investigations of the trimethylene biradical

W. Goddard, P. Hay, W. Hunt, 1972 .

Electron correlation effects on the N2–N2 interaction

P. J. Hay, R. T. Pack, P. Hay, 1984 .

Ab initio configuration interaction studies of the π-electron states of benzene

I. Shavitt, P. Hay, 1974 .

Synthesis and x-ray structure of (C5Me5)2Th(.mu.-PPh2)2Pt(PMe3): a complex with a thorium-platinum bond

D. A. Wrobleski, P. Hay, R. Ryan, 1986 .

Existence and Stability of Lanthanide−Main Group Element Multiple Bonds. New Paradigms in the Bonding of the 4f Elements. A DFT Study of Cp2CeZ (Z = F+, O, NH, CH-, CH2) and the Ligand Adduct Cp2Ce(CH2)(NH3)

P. Hay, R. Poli, D. L. Clark, 2005 .

Theoretical studies of the structures and vibrational frequencies of actinide compounds using relativistic effective core potentials with Hartree–Fock and density functional methods: UF6, NpF6, and PuF6

Richard L. Martin, P. Jeffrey Hay, P. Hay, 1998 .

Systematic studies of early actinide complexes: thorium(IV) fluoroketimides.

B. Scott, Ping Yang, P. Hay, 2007, Journal of the American Chemical Society.

Gaussian Basis Sets for Molecular Calculations

P. Jeffrey Hay, P. Hay, T. Dunning, 1977 .

Beyond Molecular Orbital Theory: The Impact of Generalized Valence Bond Theory in Molecular Science

P. Hay, T. Dunning, 2021 .

Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2

William A. Goddard, P. J. Hay, W. Goddard, 1972 .

Binding of ethylene to platinum and palladium. An ab initio study of the MCl/sub 3/(C/sub 2/H/sub 4/)/sup -/ species

P. Hay, 1981 .

Generalized valence bond studies of the electronic structure of SF/sub 2/, SF/sub 4/, and SF/sub 6/

P. Hay, 1977 .

Titanium(IV) Trifluoromethyl Complexes: New Perspectives on Bonding from Organometallic Fluorocarbon Chemistry

Felicia L. Taw, B. Scott, A. Clark, 2012 .

Theoretical Studies of Hydrogen and Water Adsorption on Actinide Oxide Surfaces

P. Hay, 2005 .

2-( 2-Methyl-5-nitroimidazolyl ) ethyl ]-4-( 2-nitroimidazolyl ) butanamide ( NSC 639862 ) , a Bisnitroimidazole with Enhanced Selectivity as a Bioreductive Drug 1

William, Michael, P. Hay, 2006 .

Surface science lettersTheoretical studies of chemisorbed oxygen on Ag(110)

P. Hay, R. L. Martin, 1983 .

Theoretical study of CeO2 and Ce2O3 using a screened hybrid density functional.

Gustavo E Scuseria, Richard L Martin, G. Scuseria, 2006, The Journal of chemical physics.

Theoretical studies of grain boundaries in Ni3Al with boron or sulfur

A. Voter, R. Albers, P. Hay, 1989 .

Proton relay and electron flow in the O–O single bond formation in water oxidation by the ruthenium blue dimer

J. Hynes, P. Hay, R. Bianco, 2012 .

Theoretical study of O--O single bond formation in the oxidation of water by the ruthenium blue dimer.

J. Hynes, P. Hay, P. Je, 2011, The journal of physical chemistry. A.

Theoretical Studies of Molecular Electronic Transition Lasers

W. R. Wadt, T. H. Dunning, P. Hay, 1979 .

Bound and resonant molecular states formed from and dissociating to atoms and ions which do not exist

P. Hay, H. Taylor, T. Dunning, 1976 .

Molecular properties of N2 and CO2 as functions of nuclear geometry: Polarizabilities, quadrupole moments, and dipole moments

P. Hay, M. Morrison, 1979 .

Excited states and positive ions of sulfur hexafluoride

P. Hay, 1977 .

Elastic scattering of electrons from F2

B. Schneider, P. Hay, 1976 .

The covalent and ionic states of the rare gas monofluorides

P. Hay, T. Dunning, 1978 .

The low‐lying electronic states of Ar2F

W. R. Wadt, P. Hay, 1977 .

Potential energy curves and spectral properties for electronic states of F2 and F+2

D. C. Cartwright, P. Hay, 1987 .

Configuration interaction studies of O3 and O+3. Ground and excited states

William A. Goddard, P. Jeffrey Hay, W. Goddard, 1975 .

On the structures, binding energies and entropies of the complex ions NO + · N 2, NO + · O 2 and NO + · CO 2

C. D. Sutherland, P. Hay, J. Zinn, 1990 .

Crown ether inclusion complexes of the early actinide elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: a relativistic density functional study.

G. Schreckenbach, P. Hay, G. Shamov, 2008, Inorganic chemistry.

A theoretical study of bond energies in model Si–H–Cl molecules using density functional approaches for representing Si surface chemistry

J. Kress, P. Hay, R. Boehm, 1997 .

Electronic states of Cr(CO)/sub 5/

P. Hay, 1978 .

Quantum chemical studies of acid sites in zeolite ZSM-5

P. Hay, A. Redondo, 1993 .

Ab initio quantum chemical calculations of aluminum substitution in zeolite ZSM-5

M. Barr, P. Hay, A. E. Alvarado-Swaisgood, 1991 .

Density functional investigations of the properties and thermochemistry of UF6 and UF5 using valence-electron and all-electron approaches.

Juan E Peralta, Enrique R Batista, Gustavo E Scuseria, 2004, The Journal of chemical physics.

Adsorption of ethane and ethene in Na–Y studied by inelastic neutron scattering and computation

J. Eckert, N. Henson, P. Hay, 2000 .

Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,...,6).

P. Hay, E. Batista, R. L. Martin, 2004, The Journal of chemical physics.

Effective Core Potentials for DFT Calculations

Thomas V. Russo, Richard L. Martin, P. Jeffrey Hay, 1995 .

Probing adsorbate structure in catalytic materials using inelastic neutron scattering

J. Eckert, P. Hay, N. Henson, 2003 .

The effect of symmetry restrictions upon the hyperfine properties

W. Goddard, P. Hay, 1971 .

Abinitio studies of excited states of polyatomic molecules including spin‐orbit and multiplet effects: The electronic states of UF6

P. Hay, 1983 .

Generalized valence bond description of simple alkanes, ethylene, and acetylene

W. Goddard, P. Hay, W. Hunt, 1972 .

An ab initio study of the bonding in diatomic nickel

M. Newton, J. Noell, P. Hay, 1980 .

An effective core potential investigation of Ni, Pd, and Pt and their monohydrides

P. Hay, C. Rohlfing, R. L. Martin, 1986 .

Electronic structure and reactions of transition metal complexes using effective core potentials

P. Hay, C. Rohlfing, 1986 .

Large-scale configuration interaction calculations on the π-electron states of benzene

I. Shavitt, P. Hay, 1973 .

Ab initio studies of AuH, AuCl, HgH and HgCl2 using relativistic effective core potentials

W. R. Wadt, P. Hay, L. R. Kahn, 1978 .

Theoretical studies of pentene cracking on zeolites: C-C β-scission processes

P. Hay, A. Redondo, Yuejin Guo, 1999 .

Theoretical investigations of uranyl-ligand bonding: four- and five-coordinate uranyl cyanide, isocyanide, carbonyl, and hydroxide complexes.

P. Hay, B. Bursten, J. L. Sonnenberg, 2005, Inorganic chemistry.

Theoretical Studies of CO and NO Adsorption on Cu+−ZSM-5 Zeolite

P. Hay, H. Brand, A. Redondo, 1997 .

Ab initio adiabatic polarization potentials for low-energy electron-molecule and positron-molecule collisions: The e-N/sub 2/ and e-CO/sub 2/ systems

P. Hay, M. Morrison, 1979 .

Microscopic model of carbon monoxide binding to myoglobin

Richard L. Martin, P. Jeffrey Hay, Angel E. Garcia, 2000 .

Theoretical study of water oxidation by the ruthenium blue dimer. II. Proton relay chain mechanism for the step [bpy2(HOO)Ru(IV)ORu(IV)(OH)bpy2]4+ → [bpy2(O2(–))Ru(IV)ORu(III)(OH2)bpy2]4+.

J. Hynes, P. Hay, R. Bianco, 2013, The journal of physical chemistry. B.

Elastic scattering of electrons from F2: An R-matrix calculation

B. Schneider, P. Hay, 1976 .

Theoretical studies of M8C12 species

P. Hay, 1993 .

Experimental and Theoretical Studies on Nb4C40/+: Reactivity and Structure of the Smallest Cubic Niobium-Carbon Cluster

P. Hay, B. Freiser, S. Afzaal, 1995 .

Theoretical study of dimeric forms of ground-state benzene molecules

W. R. Wadt, P. Hay, D. Kleier, 1984 .

Density and wave function analysis of actinide complexes: what can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?

A. Clark, P. Hay, J. L. Sonnenberg, 2004, The Journal of chemical physics.

Density Functional Theory Calculation of Barrier to Ligand Binding in Myoglobin

B. McMahon, P. Hay, R. Martin, 1999 .

Materials by design. A hierarchical approach to the design of new materials

James J. Eberhardt, Joseph A. Carpenter, P. Jeffrey Hay, 1985 .

Theoretical investigation of uranyl dihydroxide: oxo ligand exchange, water catalysis, and vibrational spectra.

H. Schlegel, H. Hratchian, P. Hay, 2005, The journal of physical chemistry. A.

Theoretical Study of Stable Trans and Cis Isomers in [UO(2)(OH)(4)](2-) Using Relativistic Density Functional Theory.

G. Schreckenbach, P. Hay, R. L. Martin, 1998, Inorganic chemistry.

Theoretical investigations of classical and nonclassical structures of MH7L2 polyhydride complexes of rhenium and technetium

P. Hay, R. Martin, G. Haynes, 1992 .

Ab initio treatment of the structures of square-planar Pt(PH/sub 3/)/sub 2/XY species (X, Y = H, Cl) using relativistic effective core potentials

J. Noell, P. Hay, 1982 .

Electronic structure of borabenzene and its adducts with carbon monoxide and nitrogen

J. Cioslowski, P. Hay, 1990 .

Theoretical Studies of Grain Boundaries in Ni, Al, and Ni 3 Al with and without Boron

A. Voter, R. Albers, P. Hay, 1988 .

The structure and bonding of F2O2

P. Jeffrey Hay, P. Hay, C. Rohlfing, 1987 .

AB INITIO CONFIGURATION INTERACTION STUDIES OF THE PI-ELECTRON STATES OF BENZENE

I. Shavitt, P. Hay, 1974 .