表面跳跃
激发态
放松(心理学)
从头算
分子动力学
化学
基态
动力学(音乐)
从头算量子化学方法
原子物理学
分子物理学
计算化学
物理
分子
心理学
社会心理学
有机化学
声学
作者
N. Iwasa,Shinkoh Nanbu
标识
DOI:10.1016/j.cplett.2024.141088
摘要
On-the-fly ab initio molecular dynamics simulations were performed to study the decay dynamics of photo-excited 6-azauracil. The Zhu-Nakamura trajectory surface hopping method was used to determine the nonadiabatic transition across different electronic states. The lifetime of the photoexcited S2 state was estimated to be 201 fs, which is in line with the experimentally measured lifetime (Hua et al., 2015). The results of the molecular dynamics simulations revealed that the internal conversion from S2 to S1 is facilitated by the destabilization of the ground state caused by molecular ring puckering.
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