The use of orthogonalized atomic orbitals in valence bond type wavefunctions ts critically examined. By analyzing a test case m detatl, it is shown that the simple interpretation of such wavefunctions in terms ofweighted chemical formulae can be misleading.
The generalized valence bond π orbitals of ethylene and allyl cation
✍ Scribed by G. Levin; W.A. Goddard III; D.L. Huestis
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 649 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The orbital energy second derivatives with respect to the CC asymmetric stretching mode of benzene, allyl cation and allyl anion show unambigiously that the ~r orbitals are unstable with respect to a distorted geometry with alternating CC bonds. It is the cr frame which enforces the D6h form of benz
## Abstract A new scheme, called “list of nonredundant bonds”, is presented to record the number of bonds and their positions for the atoms involved in Kekulé valence structures of (poly)cyclic conjugated systems. Based on this scheme, a recursive algorithm for generating Kekulé valence structures