Doublet stability of ab initio SCF solutions for the allyl radical
โ Scribed by Paldus, J.; Veillard, A.
- Book ID
- 121735778
- Publisher
- Taylor and Francis Group
- Year
- 1978
- Tongue
- English
- Weight
- 905 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The Thouiess instability conditions of the a&l radical have been investigated at the ab initia level using minimal and extended A0 basis sets. The main source of R~F-instab~ty is found in its pi-orbital system, but there is tendency for the resulting symmetry dilemma to disappear when approaching th
4b~~oorb~~calcuLuonsonrhe~dlUonof~ound(?-~)stnreCHto~oundsrateC=H~ hasebeen cz.?edaufwzLhm the unrestricted Hartree-Fock framework (m&m al STO4G basis set) 4nalysls of the potential energy hypersurfxes shows that the as) mmetnc reaction path has no actwatlon energy while the symmetnc, least motion a