• Issue

    International Journal of Quantum Chemistry: Volume 20, Issue 5

    fmi-fmii, 955-1139
    November 1981
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  • Pages: fmi-fmii
  • First Published: November 1981

Articles

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Unrestricted Hartree–Fock theory and its applications to molecules and chemical reactions

Hideo Fukutome, 
  • Pages: 955-1065
  • First Published: November 1981
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Calculation of one-electron properties using limited configuration interaction techniques

Krishnan Raghavachari,  John A. Pople, 
  • Pages: 1067-1071
  • First Published: November 1981
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Electron impact excitation cross sections for O II

P. S. Ganas, 
  • Pages: 1073-1076
  • First Published: November 1981
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Improved Hylleraas calculations for ground state energies of lithium ISO–electronic sequence

Y. K. Ho, 
  • Pages: 1077-1082
  • First Published: November 1981
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Electrostatic molecular potential contour maps generated from ab initioMODPOT/VRDDO/MERGE wave functions of carcinogenic 3-methylcholanthrene and its metabolites†

P. C. Hariharan,  Joyce J. Kaufman,  Carlo Petrongolo, 
  • Pages: 1083-1095
  • First Published: November 1981
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Molecular electrostatic potentials from PCILO wave functions

R. Lochmann,  G. Peinel,  T. Weller, 
  • Pages: 1097-1105
  • First Published: November 1981
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A new look at correlations in atomic and molecular systems. I. Application of fermion monte carlo variational method†

Jules W. Moskowitz,  M. H. Kalos, 
  • Pages: 1107-1119
  • First Published: November 1981
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Compton profiles for ejected electrons: Determination of momentum densities

C. Dal Cappello,  C. Tavard, 
  • Pages: 1121-1125
  • First Published: November 1981
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MSXα method and transition-state procedure†

P. Murilo Oliveira,  B. Maffeo, 
  • Pages: 1127-1139
  • First Published: November 1981