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GVB interpretations of bonding and reactions

  • William A. Goddard
  • California Institute of Technology

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Résumé

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.

langue originaleAnglais
titreSpringer Series in Materials Science
EditeurSpringer Science and Business Media Deutschland GmbH
Pages993-1032
Nombre de pages40
Les DOIs
étatPublié - 1 janv. 2021
Modification externeOui

Série de publications

NomSpringer Series in Materials Science
Volume284
ISSN (imprimé)0933-033X
ISSN (Electronique)2196-2812

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