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Electronically Nonadiabatic Effects on the Quantum Dynamics of the Ha + BeHb+ → Be+ + HaHb; Hb + BeHa+ Reactions
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2022-08-10 , DOI: 10.1021/acs.jpca.2c04319 Ye Mao 1 , Bayaer Buren 1 , Zijiang Yang 1 , Maodu Chen 1
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2022-08-10 , DOI: 10.1021/acs.jpca.2c04319 Ye Mao 1 , Bayaer Buren 1 , Zijiang Yang 1 , Maodu Chen 1
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Nonadiabatic effects are ubiquitous and play an important role in many chemical processes. Here, the adiabatic and nonadiabatic quantum scattering calculations of the H + BeH+ reaction are performed using the time-dependent wave packet method based on an accurate diabatic potential energy matrix that includes the lowest two electronic states and their couplings. The resulting integral cross sections reveal that the nonadiabatic effect significantly inhibits the reactivity of the BeH+-depletion channel but enhances that of the H-exchange channel. The vibrational excitation is suppressed, but the translational excitation is promoted for the H2 product in the BeH+-depletion channel when the nonadiabatic coupling is included. However, the nonadiabatic coupling has a mild effect on the H-exchange product-state distribution. When the nonadiabatic effect is considered, the differential cross sections of the H2 product become less polarized because of the formation of an excited-state complex, whereas the corresponding results of the H-exchange channel only present an increase in the magnitude at the backward region.
中文翻译：
Ha + BeHb+ → Be+ + HaHb 量子动力学的电子非绝热效应；Hb + BeHa+ 反应
非绝热效应无处不在，在许多化学过程中发挥着重要作用。在这里，H + BeH +反应的绝热和非绝热量子散射计算是使用基于精确绝热势能矩阵的时间相关波包方法进行的，该矩阵包括最低的两个电子态及其耦合。得到的积分横截面表明，非绝热效应显着抑制了 BeH +耗尽通道的反应性，但增强了 H 交换通道的反应性。BeH +中的 H 2产物的振动激发被抑制，但平移激发被促进- 包含非绝热耦合时的耗尽通道。然而，非绝热耦合对 H 交换产物状态分布有轻微影响。当考虑非绝热效应时，H 2产物的微分截面由于激发态复合物的形成而变得不那么极化，而 H 交换通道的相应结果仅呈现反向幅度的增加地区。
更新日期：2022-08-10
中文翻译：
Ha + BeHb+ → Be+ + HaHb 量子动力学的电子非绝热效应；Hb + BeHa+ 反应
非绝热效应无处不在，在许多化学过程中发挥着重要作用。在这里，H + BeH +反应的绝热和非绝热量子散射计算是使用基于精确绝热势能矩阵的时间相关波包方法进行的，该矩阵包括最低的两个电子态及其耦合。得到的积分横截面表明，非绝热效应显着抑制了 BeH +耗尽通道的反应性，但增强了 H 交换通道的反应性。BeH +中的 H 2产物的振动激发被抑制，但平移激发被促进- 包含非绝热耦合时的耗尽通道。然而，非绝热耦合对 H 交换产物状态分布有轻微影响。当考虑非绝热效应时，H 2产物的微分截面由于激发态复合物的形成而变得不那么极化，而 H 交换通道的相应结果仅呈现反向幅度的增加地区。
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