腺嘌呤激发态失活通道的动力学模拟

Dynamics simulation of deactivation passway for excited state adenine

采用半经典动力学方法模拟了1nπ*态9H-腺嘌呤的无辐射失活过程,模拟发现了一条新的失活通道,即N7-C8断键,释放的键能转化为分子动能。C8-H的强烈振动会导致无辐射跃迁,从而使分子返回基态。

A semiclassical dynamics simulation study is reported for the 9H-adenine nonadiabatic decays from 1nπ＊ excited state.The simulations find that dissociation of N7-C8 is a new passway of deactivation.The released bond energy will convert to molecular kinetic energy.Strong vibration of C8-H will lead to nonadiabatic transition of the molecule to the electronic ground state.