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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Potential Energy Curves and Lifetimes of Low-Lying Excited Electronic States of CSe Studied by Configuration Interaction Method
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Potential Energy Curves and Lifetimes of Low-Lying Excited Electronic States of CSe Studied by Configuration Interaction Method

机译：配置相互作用法研究低电子激发态低电子激发态的势能曲线和寿命

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摘要

In this work, we performed a high level ab initio study on the low-lying electronic states of CSe, utilizing MRCI+Q (the internally contracted multireference configuration interaction, and Davidson's correction) method with scalar relativistic and spin-orbit coupling effects taken into account. The potential energy curves of 18 Λ-S states associated with the lowest dissociation limit of CSe molecule, as well as those of 50 Ω states generated from the Λ-S states were computed. The spectroscopic parameters of bound states were evaluated, which agree well with existing theoretical and experimental results. With the aid of calculated spin-orbit matrix elements and the Λ-S compositional variation of the Ω states, the spin-orbit perturbations of low-lying states to the A~1Π and a~3Π states are analyzed. Finally, the transition dipole moments of A~1Π, A′1Σ~+, a~3Π_(0+), and a~3Π_1 to the ground X~1Σ~+ state as well as the lifetimes of the four excited states were evaluated.
机译：在这项工作中，我们使用MRCI + Q（内部收缩的多参考配置相互作用和Davidson校正）方法对CSe的低电子态进行了从头开始的研究，并考虑了标量相对论和自旋轨道耦合效应帐户。计算了与CSe分子的最低解离极限相关的18个Λ-S状态的势能曲线，以及从Λ-S状态生成的50Ω状态的势能曲线。结合态的光谱参数进行了评估，这与现有的理论和实验结果吻合。借助计算出的自旋轨道矩阵元素和Ω状态的Λ-S组成变化，分析了低位态对A〜1Π和a〜3Π状态的自旋轨道扰动。最后，评估了A〜1Π，A'1Σ〜+，a〜3Π_（0+）和a〜3Π_1到基态X〜1Σ〜+的跃迁偶极矩以及四种激发态的寿命。 。

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