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首页> 外文期刊>Chemical Physics Letters >On the S-1 -> S-0 internal conversion in the photodissociation of HNCO: the role of the NC stretch as a promoting mode
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On the S-1 -> S-0 internal conversion in the photodissociation of HNCO: the role of the NC stretch as a promoting mode

机译:关于HNCO光解离中的S-1-> S-0内部转换:NC拉伸作为促进模式的作用

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摘要

A possible pathway for the S-1/S-0 internal conversion in the photodissociation of HNCO in the first absorption band is discussed on the basis of electronic structure calculations for the two relevant potential energy surfaces. The ab initio calculations are performed at two levels of theory: multi-reference configuration interaction (MRCI) and complete-active space second-order perturbation theory (CASPT2). The NCO bending angle and the NC stretch coordinate are varied. It is concluded that the combined motion of both modes is most efficient in promoting the transition from S-1 to S-0, which is in qualitative accordance with the recent experimental findings. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 26]
机译:基于两个相关势能面的电子结构计算,讨论了第一吸收带中HNCO光解离中S-1 / S-0内部转换的可能途径。从头算是在两个理论水平上进行的:多参考配置交互(MRCI)和完全活动空间二阶微扰理论(CASPT2)。 NCO弯曲角度和NC拉伸坐标是变化的。可以得出结论,两种模式的组合运动在促进从S-1到S-0的过渡方面最有效,这与最近的实验发现在质量上是一致的。 (C)2000 Elsevier Science B.V.保留所有权利。 [参考:26]

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