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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical study of the effect of the intermolecular spin-orbit interaction in the collision-induced intersystem crossing of S_1 state glyoxal by Ar
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Theoretical study of the effect of the intermolecular spin-orbit interaction in the collision-induced intersystem crossing of S_1 state glyoxal by Ar

机译：分子间自旋-轨道相互作用对Ar诱导的S_1态乙二醛碰撞系统间穿越的影响的理论研究

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摘要

The intersystem crossing fron S_1 to T_1 in glyoxal induced by the collision of Ar has been studied theoretically.In particular,we have focused on the effects of the intermolecular spin-orbit interaction,which was not considered important in this process.The interaction potemtial of S_1 in the glyoxal and Ar system was carried out by the CASSCF method.Further,the interaction potential of T_1 and the spin-orbit interaction,which is represented by the Breit-Panli hamiltonian,bwtweem S_1 and T_1 were calculated by the full-CI method with the same active spaces and molecular orbitals as those of the CASSCF calculation for S_1.Using these calculation results,the semiclassical cynamics calculations were cmployed to estimate the transition cross sections and rate constants.It is found that the intermolecular spin-orbit interaction largely amplifies the transition probabilities andthe relaxation on the T_1 state is indispensable to describing the dynamics in this intersystem crossing.
机译：从理论上研究了由Ar的碰撞引起的乙二醛中S_1至T_1的系统间交叉。特别是，我们关注了分子间自旋-轨道相互作用的影响，在此过程中并不重要。乙二醛和氩气体系中的S_1采用CASSCF方法进行计算。此外，T_1的相互作用势和自旋轨道相互作用以Breit-Panli哈密尔顿为代表，bwtweem S_1和T_1通过全CI计算方法具有与S_1的CASSCF计算相同的有效空间和分子轨道。利用这些计算结果，对半经典动力学计算进行了估算，以估计过渡截面和速率常数。发现分子间自旋轨道相互作用很大放大了转移概率，T_1状态的松弛对于描述此系统间穿越的动力学是必不可少的。

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