Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems,International Journal of Quantum Chemistry

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Tailored multilevel approaches in vibrational structure theory: A route to quantum mechanical vibrational spectra for complex systems
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-29 , DOI: 10.1002/qua.26375
Carolin König ₁

Affiliation

Vibrational spectroscopies have emerged as important tools to elucidate structures and processes in life sciences. The interpretation of vibrational spectra requires, in most cases, computational assistance and account for anharmonic effects. Pushing the size limitations of anharmonic vibrational structure calculations is therefore of great interest. Fortunately, interpretation of the experimental results often requires only a limited part of the vibrational spectrum. Hence, it can be expected that multilevel approaches, focusing computational effort on the relevant parts, are highly beneficial. Still, such approaches are rather sparse in the field of vibrational structure theory. In this perspective, we outline the present status on multilevel static vibrational wave functions and rectilinear vibrational coordinates. We further foresee how those ingredients can be combined to formulate a comprehensive multilevel vibrational structure framework.

中文翻译：

振动结构理论中量身定制的多级方法：复杂系统量子力学振动光谱的途径

振动光谱学已成为阐明生命科学中结构和过程的重要工具。在大多数情况下，振动谱的解释需要计算辅助并考虑非谐效应。因此，推动非谐振动结构计算的大小限制引起了极大的兴趣。幸运的是，对实验结果的解释通常只需要振动谱的一小部分。因此，可以预期，将计算工作集中在相关部分上的多级方法是非常有益的。尽管如此，这种方法在振动结构理论领域还是很少的。从这个角度出发，我们概述了多级静态振动波函数和直线振动坐标的当前状态。

更新日期：2020-06-29

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