Abstract
A set of harmonic potential surfaces have been obtained at the CASSCF/6-311+G** level for the ground, n-π*, and π-π* states of 9H-adenine. They have been used to analyze experimental R2PI and resonance fluorescence spectra and the excited state lifetimes of adenine. A tentative plausible assignment has been proposed, which takes into account a strong coupling between these electronic states. Using the potential surfaces, the excess energy dependence of the excited state lifetimes of adenine has been interpreted, and the lifetime of the n-π* state at the band origin has also been estimated to be in the order of 10 ns.
Original language | English |
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Pages (from-to) | 361-369 |
Number of pages | 9 |
Journal | Chemical Physics Letters |
Volume | 445 |
Issue number | 4-6 |
DOIs | |
State | Published - 13 Sep 2007 |