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首页> 外文期刊>The Journal of Chemical Physics >A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
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A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions

机译：多配置自洽场波函数对二阶电子跃迁强度的线性响应方法

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摘要

A new theoretical approach to two-photon transition intensities at the multiconfigurational self-consistent field (MCSCF) level of theory, is described in detail. The fundamental property of an MCSCF wave function, that it is possible to define the response equations for an excited state, is a prerequisite. The method requires solely first-order multiconfigurational response calculations, because the equations involve the response of both the initial and final state. However, t6he method is approximate as the coupling between the + omega and - omega parts of the linear response is disregarded. The complete active space state interaction (CASSI) method is applied in the evaluation of the involved matrix elements. To illustrate the performance and the requirements of this method, it was used to determine TP transitions in trans-1,3-butadiene and trans-stilbene.
机译：详细介绍了一种在多配置自洽场（MCSCF）理论水平上解决双光子跃迁强度的新理论方法。先决条件是MCSCF波函数的基本属性，即可以定义激发态的响应方程。该方法仅需要一阶多配置响应计算，因为等式涉及初始状态和最终状态的响应。但是，该方法是近似的，因为忽略了线性响应的+ω和-ω部分之间的耦合。完整的主动空间状态相互作用（CASSI）方法应用于所涉及的矩阵元素的评估。为了说明该方法的性能和要求，将其用于确定反式1，3-丁二烯和反式二苯乙烯中的TP跃迁。

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