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GVB Interpretations of Bonding and Reactions

Goddard, William A., III (2021) GVB Interpretations of Bonding and Reactions. In: Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science. No.284. Springer International Publishing , Cham, pp. 993-1032. ISBN 978-3-030-18777-4. https://resolver.caltech.edu/CaltechAUTHORS:20210127-072705338

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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.


Item Type:Book Section
Related URLs:
URLURL TypeDescription
https://doi.org/10.1007/978-3-030-18778-1_41DOIArticle
ORCID:
AuthorORCID
Goddard, William A., III0000-0003-0097-5716
Additional Information:© Springer Nature Switzerland AG 2021. First Online: 26 January 2021.
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Other Numbering System NameOther Numbering System ID
WAG1436
Series Name:Springer Series in Materials Science
Issue or Number:284
Record Number:CaltechAUTHORS:20210127-072705338
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20210127-072705338
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:107746
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:27 Jan 2021 18:57
Last Modified:06 Jun 2021 06:08

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