TY - CHAP
T1 - GVB interpretations of bonding and reactions
AU - Goddard, William A.
N1 - Publisher Copyright:
© Springer Nature Switzerland AG 2021.
PY - 2021/1/1
Y1 - 2021/1/1
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85101175833
U2 - 10.1007/978-3-030-18778-1_41
DO - 10.1007/978-3-030-18778-1_41
M3 - Chapter
AN - SCOPUS:85101175833
T3 - Springer Series in Materials Science
SP - 993
EP - 1032
BT - Springer Series in Materials Science
PB - Springer Science and Business Media Deutschland GmbH
ER -