Electronic and Vibrational Hyperpolarizabilities of Lithium Substituted (Aza)benzenes and (Aza)naphthalenes,The Journal of Physical Chemistry A

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Electronic and Vibrational Hyperpolarizabilities of Lithium Substituted (Aza)benzenes and (Aza)naphthalenes
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-08-28 00:00:00 , DOI: 10.1021/acs.jpca.8b05612
Suélio Marques _{1,

2} , Marcos A. Castro ₁ , Salviano A. Leão ₁ , Tertius L. Fonseca ₁

Affiliation

In this article we report results for the electronic and vibrational hyperpolarizabilities of ten molecules: [email protected], [email protected], [email protected], and [email protected]; [email protected], [email protected], [email protected], [email protected], [email protected], and [email protected] An electron correlation study shows that second-order many-body perturbation theory and density functional theory with CAM-B3LYP and M05-2X functionals give results for the electronic hyperpolarizabilities in good agreement with coupled cluster with single and doubles reference values. Static and dynamic vibrational corrections were computed through the perturbation theoretical method of Bishop and Kirtman and using a variational approach. In general, we obtained notable discrepancies between the results obtained by the two methods for the pure vibrational corrections because of the deficiency of the perturbation method to properly treat low-frequency normal modes present in the investigated systems. However, both methods give results similar to the zero-point vibrational average corrections.

中文翻译：

锂取代的（氮杂）苯和（氮杂）萘的电子和振动超极化率

在本文中，我们报告了十个分子的电子和振动超极化性的结果：[受电子邮件保护]，[受电子邮件保护]，[受电子邮件保护]和[受电子邮件保护]；[电子邮件保护]，[电子邮件保护]，[电子邮件保护]，[电子邮件保护]，[电子邮件保护]和[电子邮件保护]电子相关性研究表明，使用CAM的二阶多体摄动理论和密度泛函理论-B3LYP和M05-2X功能为电子超极化性提供了良好的结果，与具有单参考值和双参考值的耦合簇非常吻合。静态和动态振动校正通过Bishop和Kirtman的扰动理论方法并使用变分方法进行计算。一般来说，由于缺乏能正确处理研究系统中存在的低频正常模式的微扰方法，我们在两种方法中获得的纯振动校正结果之间存在显着差异。但是，这两种方法给出的结果都与零点振动平均值校正相似。

更新日期：2018-08-28

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