Ab initio investigation of the lowest 2A″ and 2A′ potential energy surfaces of the Kr− cationic system
✍ Scribed by Aristotle Papakondylis
- Book ID
- 108109018
- Publisher
- Elsevier Science
- Year
- 2010
- Tongue
- English
- Weight
- 269 KB
- Volume
- 484
- Category
- Article
- ISSN
- 0009-2614
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We present first results for the Renner-Teller-induced predissociation of HCO( A 'A" ) using new ab initio potential energy surfaces for the W(\*A" ) and the R('A' ) states. The quantum mechanical dynamics calculations are performed in the timedependent representation with the CO bond distance being
Ab initio MO calculations have been performed for neutral and cationic CzHzFz structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium-type cations are found. Stability orders and rotational barriers are discussed in terms of orbit