• Issue

    International Journal of Quantum Chemistry: Volume 19, Issue 1

    fmi-fmii, 1-189
    January 1981
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  • Pages: fmi-fmii
  • First Published: January 1981

Articles

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Simple technique to obtain correlated energy curves: LiH calculations

Federico Moscardó,  Gerardo Delgado-Barrio, 
  • Pages: 1-10
  • First Published: January 1981
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Axial gaussian-lobe orbitals: Optimization of highly angularly dependent functions

H. Le Rouzo, 
  • Pages: 11-24
  • First Published: January 1981
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Simple relationship between total molecular correlation energies and LMO sizes

M. R. Peterson,  R. A. Poirier,  R. Daudel,  I. G. Csizmadia, 
  • Pages: 25-31
  • First Published: January 1981
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Nonconservation of excitons as a mechanism of light-energy capturing

E. A. Hadžiselimović,  M. M. Marinković,  B. S. Tošić, 
  • Pages: 33-42
  • First Published: January 1981
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Molecular properties and basis set quality: An approach based on information theory

G. Maroulis,  M. Sana,  G. Leroy, 
  • Pages: 43-60
  • First Published: January 1981
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The graph center concept for polycyclic graphs†

Danail Bonchev,  Alexandru T. Balaban,  Milan Randić, 
  • Pages: 61-82
  • First Published: January 1981
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Geometry of a quantal system

Máximo García-Sucre,  Mario Bunge, 
  • Pages: 83-93
  • First Published: January 1981
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Application of the strong-coupling correspondence principle to atom–triatom collinear collisions

S. C. Farantos,  J. N. Murrell, 
  • Pages: 95-104
  • First Published: January 1981
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Quantum mechanical calculations of vibrational transition probabilities in collinear atom–triatom collisions

S. Erkoç,  J. N. Murrell, 
  • Pages: 105-112
  • First Published: January 1981
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Combination of pseudopotentials and density functionals

H. Preuss,  H. Stoll,  U. Wedig,  Th. Krüger, 
  • Pages: 113-130
  • First Published: January 1981
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Scaled single-zeta basis set for use with a silicon effective potential: Generalized valence bond description of disilane

Jules W. Moskowitz,  Sid Topiol,  Lawrence C. Snyder,  Mark A. Ratner, 
  • Pages: 131-137
  • First Published: January 1981
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Experimental designs for finding stationary points and for computing force constant matrix

M. Sana, 
  • Pages: 139-161
  • First Published: January 1981
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Steady states and quasienergies of a system in an oscillating field within the perturbation configuration interaction method

J. Dmitriev,  R. Lochmann,  Th. Weller, 
  • Pages: 163-170
  • First Published: January 1981
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Uracil and the tautomer 4-hydroxyuracil: An ab initio study with geometry optimization

Theresa Julia Zielinski,  Masayuki Shibata,  Robert Rein, 
  • Pages: 171-177
  • First Published: January 1981
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Calculation of isoelectronic energy differences using perturbation theory

Stephen F. Sontum,  Lloyd L. Ingraham,  William H. Fink, 
  • Pages: 179-189
  • First Published: January 1981