Theoretical investigations of spectroscopy and excited state dynamics of adenine

Chih Hao Chin, Alexander M. Mebel, Gap Sue Kim, K. Y. Baek, M. Hayashi, K. K. Liang, S. H. Lin

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

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 languageEnglish
Pages (from-to)361-369
Number of pages9
JournalChemical Physics Letters
Volume445
Issue number4-6
DOIs
StatePublished - 13 Sep 2007

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