Electronically non-adiabatic chemical reactions: A collinear quantum-mechanical model
β Scribed by Michael Tamir
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 782 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
1974 '. ,A quantum-mechnnka1 model for nowidiabatic collinear'chemic~l &actions witly idealized potcntk1 crier@ surfaces is prcscfited. A strong dependence of the reacijon's outcome dn the enere) pp between.thc electronic surfacesis minifated and the efficicnt,vibrational populatibn-inversion found in thcsc processes is discussed.
π SIMILAR VOLUMES
On the basis of DFT calculations (B3LYP/6-311 ΓΎ G\*\*), the possibility to include solvent effects is considered in the investigation of the H 2 O-exchange mechanism on [Be(H 2 O) 4 ] 2ΓΎ within the widely used cluster approach. The smallest system in the gas phase, [Be(H 2 O) 4 (H 2 O)] 2ΓΎ , shows t