Ab initio insights on photophysics of 9-methylhypoxanthine
作者： Xugeng Guo , Huijuan Yuan , Qiuling Zhu , Beibei An , Jinglai Zhang
DOI: 10.1080/00268976.2016.1164348
关键词: Perturbation theory 、 Ab initio 、 Atomic physics 、 Ab initio quantum chemistry methods 、 Chemistry 、 Internal conversion (chemistry) 、 Singlet state 、 Excited state 、 Conical intersection 、 Complete active space
摘要: ABSTRACTIn this work, the low-lying electronic singlet states of 9-methylhypoxanthine (9MHPX) were explored by complete active space self-consistent-field (CASSCF) and second-order perturbation theory (CASPT2) calculations, conical intersections between optically bright excited S1 state ground S0 optimised two-root state-averaged SA-2-CASSCF approach. These studies indicate that four slightly different kinds S1/S0 are identified computationally for 9MHPX, corresponding to main internal conversion pathways, respectively, all which found show comparable timescales according dynamics simulations. At CASPT2 level, ππ* transitions 9MHPX calculated locate at 4.47, 5.35, 5.97 6.30 eV, responsible available experimental absorption peaks in vapour phase (4.41, 5.19, 6.05 6.42 eV). Though one relatively weak transition computed 5.69 eV...
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