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Theoretical study of excitations in furan: Spectra and molecular dynamics

✍ Scribed by Gromov, E. V.; Trofimov, A. B.; Vitkovskaya, N. M.; Köppel, H.; Schirmer, J.; Meyer, H.-D.; Cederbaum, L. S.


Book ID
118220288
Publisher
American Institute of Physics
Year
2004
Tongue
English
Weight
520 KB
Volume
121
Category
Article
ISSN
0021-9606

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Ab initio calculations (4-31G basis set at CIS and CIS-MP2 levels) were carried out to investigate the nature of the double proton-transfer process of the 7-azaindole base-pair in both S O and S t states. The result is in agreement with the stepwise mechanism recently observed for S~, and reveals a