Study of Wave Functions and Radiation Transitions in a Rydberg Polar Cluster Using the Continuum Model
β Scribed by V. D. Rusanov; I. A. Kirillov; K. A. Mechik; P. A. Bystrov
- Book ID
- 110330528
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 2002
- Tongue
- English
- Weight
- 78 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0018-1439
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## Abstract Potential energy surfaces of the model peptide HCOβLβAlaβNH~2~ were calculated using polarizable continuum model (PCM) for the description of aqueous solution at RHF/3β21G, RHF/6β31+G(d), and B3LYP/6β31+G(d) levels of theory. Energy minima were optimized at all three levels as well as a