量子含时波包方法研究基元反应的非绝热动力学过程
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摘要
严格的量子力学方法处理基元反应的非绝热动力学过程,目前多以非含时方法为主,并且多用来研究像F+H_2, Cl+H_2等提取反应。针对上述现状,我们将扩展的分裂算符方法引入到绝热含时波包理论中,并将改进后的量子含时波包方法首次应用到三个有深势阱的基元反应O(~1D)+N_2, O(~3P,~1D)+H_2和D~++H_2中,研究了发生在这些体系中的非绝热过程。
对O(~1D)+N_2体系传能过程的理论计算表明,电子淬灭截面没有明显的共振结构;三重态1~3A”和1~3A’在电子淬灭过程中的作用是等同的;不同类型的单重态势能面1~1A’对计算结果影响很大;自旋-轨道耦合的作用形式对电子淬灭几率的共振结构影响很小。
对O(~3P, ~1D) +H_2体系的量子计算结果表明,存在于具有不同对称性的三重态之间的自旋-轨道耦合,对体系系间穿越过程的贡献最大;而存在于单重态和三重态之间的自旋-轨道耦合对系间穿越过程的贡献可以忽略不计;碰撞能大于0.6eV时形成产物OH精细结构的分支比Π_(3/2) :Π_(1/2)约为2.75。
在D~++H_2体系的非绝热研究中,发现D~+和初始振转基态的H_2反应时,反应无电荷转移通道是主要的反应通道;当反应物被振动激发(尤其是被激发到最接近势能面交叉能隙的振动能级v=4)时,可以预测反应电荷转移通道和非反应电荷转移通道将会超过反应无电荷转移通道而成为主要通道。
Most exact quantum dynamical calculations aiming at studying the nonadiabatic processes occurring in fundamental chemical reactions were carried out within the time-independent framework and also focused on abstraction reactions such as F+H_2 and Cl+H_2 thus far. Based on the current status of the theoretical treatment in this field, we introduced an extended split-operator scheme to the quantum time-dependent wave packet method to deal with the multi-surface problems. By using this method, we further investigated the electronically nonadiabatic processes in three fundamental reactions: O(~1D)+N_2, O(~3P, ~1D)+H_2 and D~++H_2, all of which are characterized by a deep potential well. To the best of our knowledge, no previous time-dependent wave packet method has been applied to these three reaction systems thus far.
It is found that the calculated total electronic quenching cross sections for O(~1D)+N_2 have shown almost no resonances. The second excited state 1~3A”plays an equal role to the 1~3A’state in the quenching process. The type of the singlet 1~1A’potential surface has significant influence on the calculated results. The resonance structures in the calculated quenching probabilities are insensitive to the function form of spin-orbit couplings.
The quantum study on the intersystem crossing in the O(~3P, ~1D)+H_2 reaction indicated that the spin-orbit couplings between triplet states of different symmetries contribute most to the intersystem crossing. On the contrary, the spin-orbit couplings between singlet and triplet states play insignificant roles
对O(~1D)+N_2体系传能过程的理论计算表明,电子淬灭截面没有明显的共振结构;三重态1~3A”和1~3A’在电子淬灭过程中的作用是等同的;不同类型的单重态势能面1~1A’对计算结果影响很大;自旋-轨道耦合的作用形式对电子淬灭几率的共振结构影响很小。
对O(~3P, ~1D) +H_2体系的量子计算结果表明,存在于具有不同对称性的三重态之间的自旋-轨道耦合,对体系系间穿越过程的贡献最大;而存在于单重态和三重态之间的自旋-轨道耦合对系间穿越过程的贡献可以忽略不计;碰撞能大于0.6eV时形成产物OH精细结构的分支比Π_(3/2) :Π_(1/2)约为2.75。
在D~++H_2体系的非绝热研究中,发现D~+和初始振转基态的H_2反应时,反应无电荷转移通道是主要的反应通道;当反应物被振动激发(尤其是被激发到最接近势能面交叉能隙的振动能级v=4)时,可以预测反应电荷转移通道和非反应电荷转移通道将会超过反应无电荷转移通道而成为主要通道。
Most exact quantum dynamical calculations aiming at studying the nonadiabatic processes occurring in fundamental chemical reactions were carried out within the time-independent framework and also focused on abstraction reactions such as F+H_2 and Cl+H_2 thus far. Based on the current status of the theoretical treatment in this field, we introduced an extended split-operator scheme to the quantum time-dependent wave packet method to deal with the multi-surface problems. By using this method, we further investigated the electronically nonadiabatic processes in three fundamental reactions: O(~1D)+N_2, O(~3P, ~1D)+H_2 and D~++H_2, all of which are characterized by a deep potential well. To the best of our knowledge, no previous time-dependent wave packet method has been applied to these three reaction systems thus far.
It is found that the calculated total electronic quenching cross sections for O(~1D)+N_2 have shown almost no resonances. The second excited state 1~3A”plays an equal role to the 1~3A’state in the quenching process. The type of the singlet 1~1A’potential surface has significant influence on the calculated results. The resonance structures in the calculated quenching probabilities are insensitive to the function form of spin-orbit couplings.
The quantum study on the intersystem crossing in the O(~3P, ~1D)+H_2 reaction indicated that the spin-orbit couplings between triplet states of different symmetries contribute most to the intersystem crossing. On the contrary, the spin-orbit couplings between singlet and triplet states play insignificant roles
引文
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