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首页> 外文期刊>The Journal of Chemical Physics >Nonadiabatic reaction rates for dissipative quantum-classical systems
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Nonadiabatic reaction rates for dissipative quantum-classical systems

机译：耗散量子经典系统的非绝热反应速率

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摘要

The dynamics of a quantum system which is directly coupled to classical degrees of freedom is investigated.Thed classical degrees of freedom are in turn coupled to a classical bath whose detailed dynamics is not of interest.The resulting quantum-classical evolution equations are dissipative as a reesult of coupling to the classical heat bath.THe dissipative quantum-classical dynamics is used to study nonadiabatic chemical reactions and compute their rates.The dissipative quantum-classical synamis is used to study nonadiabatic chemical reactions an compute their rates.The reactive flux correlation formalism for the calculation of nonadiabatic rate constants is generalized to dissipative quantum-classical dynamics and implemented in terms of averages over surface-hopping langevin trajectory segments.The results are illustrated for a simple quantum-classical two-state model.The techniques develped in this paper can be applied to complex classical environments encondtered,For example,in proton and electron transfer processes in the condensed phase there local environmental degrees of freedom must be treated explicitly but the remainder of the vnvironment can be treated simple as a heat bath.
机译：研究了直接耦合到经典自由度的量子系统的动力学，然后将经典自由度又耦合到不关心其详细动力学的经典浴中，所得的量子经典演化方程作为一个耗散量耗散的量子经典动力学用于研究非绝热化学反应并计算其速率;耗散的量子古典同胞用于研究非绝热化学反应并计算其速率。用于计算非绝热速率常数的方法被推广到耗散的量子经典动力学中，并以表面跳跃兰夫金轨迹段的平均值来实现。可以应用于复杂的经典环境，例如在冷凝相中的声子和电子转移过程中，必须明确处理局部环境自由度，但是可以将其余环境作为简单的热浴处理。

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