Ab initio valence bond calculations and the spin-paired diradical character of S42+
โ Scribed by Frances L. Skrezenek; Richard D. Harcourt
- Publisher
- Springer
- Year
- 1985
- Tongue
- English
- Weight
- 172 KB
- Volume
- 67
- Category
- Article
- ISSN
- 1432-2234
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๐ SIMILAR VOLUMES
## Abstract The ground and vertical valence ionized states of allene and butatriene have been studied in the __ab initio__ valence bond framework using the 6โ31G basis set after contraction and introducing the coreโvalence shell separation. The final wave functions have been analyzed in terms of VB
We have studied the system NH3.. . H' . . . HN= CH-CH=CH2, which is a model for an enzymatic site characterized by an important pi-electron contribution, with the aim of contributing to the molecular orbital theory of H-bridge formation and proton transfer. A b initio canonical orbitals from STO-3G