An ab initio self-consistent field molecular-orbital study of novel stereoelectronic effects in linear R2S3N2 and cyclic XS3N2 systems

1989 ◽  
pp. 1609 ◽  
Author(s):  
Robin M. Bannister ◽  
Henry S. Rzepa
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Stereoelectronic Effects ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals The Hydroalumination of Acetylene. A Self Consistent Field Molecular Orbital Study.

1981 ◽  
Vol 35a ◽  
pp. 305-309 ◽  
Author(s):  
Odd Gropen ◽  
Arne Haaland ◽  
Sten Ahrland ◽  
Ingmar Persson ◽  
Kastriot Spahiu
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals The Hydroalumination of Ethylene. A Self-consistent Field Molecular Orbital Study.

1982 ◽  
Vol 36a ◽  
pp. 435-438 ◽  
Author(s):  
Odd Gropen ◽  
Arne Haaland ◽  
P. Convert ◽  
Lothar Beyer ◽  
Otto Bastiansen ◽  
...  
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field

Theoretical Studies of some Nonbenzenoid Hydrocarbons. II

1974 ◽  
Vol 52 (1) ◽  
pp. 155-166 ◽  
Author(s):  
Archana DasGupta ◽  
Nadna K. DasGupta
Keyword(s):  
Molecular Orbital ◽  
Configuration Interaction ◽  
Resonance Integral ◽  
Theoretical Studies ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Good Agreement

A semiempirical self-consistent field molecular orbital study has been made on some nonbenzenoid hydrocarbons using a resonance integral value proposed by Lo and Whitehead (2, 4), Chung and Dewar (3), Dewar and Harget (7), and Yamaguchi et al. (6) without using configuration interaction. It has been observed that spectral transitions calculated using the β-value proposed by Lo and Whitehead and Chung and Dewar are in good agreement with experiment and comparable to those calculated by the β-value proposed by Yamaguchi et al. and Dewar et al.

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