Back to Search Start Over

GVB Interpretations of Bonding and Reactions

Authors :
Shankar, Sadasivan
Muller, Richard
Dunning, Thom
Chen, Guan Hua
Goddard, William A., III
Shankar, Sadasivan
Muller, Richard
Dunning, Thom
Chen, Guan Hua
Goddard, William A., III
Publication Year :
2021

Abstract

As a graduate student (GS), I had worked out that the GVB wavefunction for CH₄ could lead to localized pairs of VB-like orbitals along each bond but the full wavefunction would still have Td symmetry. Also, I had shown that the GVB wavefunctions could dissociate properly as a bond is broken, going to atomic limits. However, I had not yet learned to program a computer, and indeed, I avoided reading any papers trying to do QM on materials because I had learned that they were completely useless. After joining the chemistry department in Nov. 1964 I learned how to program and over the next few years learned about bonding for main group and for bonds to metals. We also learned about mechanisms for reactions based on Valence Bond concepts. Ideas about resonance were worked out. For H₂ and He₂ we were able to get a VB view of all excited states. These ideas were extended later to compounds involving other main group elements and transition metal. However, for metallic materials such as Fe and brass, our methods are still deficient.

Details

Database :
OAIster
Notes :
GVB Interpretations of Bonding and Reactions
Publication Type :
Electronic Resource
Accession number :
edsoai.on1244481884
Document Type :
Electronic Resource