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推导了通用的坐标空间多维蒙特卡罗微正则非绝热速率计算公式,并应用于计算异氰酸基态(S0)到第一激发三态(T1)的系间窜跃(ISC)速率.在CCSD水平上构建了一,二,三维势能面用于蒙特卡罗抽样.计算所得S0→T1ISC速率与实验符合较好,因此可以预期多维蒙特卡罗微正则非绝热速率理论将成为计算多原子分子非绝热反应速率的有效手段之一.
The formula of generalized non-adiabatic rate of multi-dimensional Monte Carlo in coordinate space is deduced and applied to calculate ISC rate between isocyanato state (S0) and first excited tri-state (T1) One, two and three-dimensional potential energy planes were constructed at the level of Monte Carlo sampling, and the calculated S0 → T1ISC rate was in good agreement with the experiment. Therefore, it is expected that the theory of multi-dimensional Monte Carlo micro-canonical non-adiabatic velocity One of the effective means of adiabatic reaction rate.