## Born-Oppenheimer surfaces for the lowest excited states of salicylic acid are calculated using the CND0/2-CI method. Analysis of the reaction coordinate for proton transfer indicates that the zwitterion is formed via the 'S(n, z\*) excited state, while the triplet state presents a high potentia
Excited State Intramolecular Proton Transfer in Methyl and Methoxy Substituted Salicylic Acid
β Scribed by Kumar Sahoo Suban; Kanta Bera Rati; Kishore Kanungo Bikram; Baral Minati
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 242 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0256-7660
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In this work we analyze how the choice of the active space in the Ε½ CASSCF the complete-active-space multiconfiguration self-consistent-field . Ε½ method and CASPT2 the second-order perturbation theory based on the . CASSCF reference wave function calculations affects the computed potential Ε½ . energ