Ab initio SCF MO calculations on the CH3Br molecule
- Guillermo P. del Conde
- Paul S. Bagus
- et al.
- 1977
- Theoretica Chimica Acta
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Ab initio SCF computation of force constants for CO2
- Jacob Pacansky
- Ulf Wahlgren
- et al.
- 1976
- Theoretica Chimica Acta
Study of the structure of molecular complexes - XIV. Coordination numbers for selected ion pairs in water
- Enrico Clementi
- Riccardo Barsotti
- et al.
- 1976
- Theoretica Chimica Acta
A theoretical study of the electromagnetic properties of ferrocene and the ferrocenium ion
- Robert F. Kirchner
- Gilda H. Loew
- et al.
- 1976
- Theoretica Chimica Acta
Ab initio Calculations for the electronic structure of carbazole and trinitrofluorenone
- I.P. Batra
- P.S. Bagus
- et al.
- 1974
- Theoretica Chimica Acta
Electronic structure of linear halogen compounds - I. The diatomic halides, interhalogens and halogen hydrides
- Peter A. Straub
- A.D. McLean
- 1974
- Theoretica Chimica Acta
Exponent optimization for Π states of H2
- Karl Jug
- Peter G. Lykos
- et al.
- 1972
- Theoretica Chimica Acta
Optimal double-configuration study of the lowest excited Π states of H2 - II. σ - π separation
- Karl Jug
- Peter G. Lykos
- et al.
- 1972
- Theoretica Chimica Acta
Optimal double-configuration study of the lowest excited Π states of H2 - I. Potential energy curves and one-electron properties
- Karl Jug
- Peter G. Lykos
- et al.
- 1972
- Theoretica Chimica Acta
PPP and CNDO calculations for protonated molecules
- Margaret L. Bailey
- J.P.M. Bailey
- 1970
- Theoretica Chimica Acta