Vol. 28, issue 05, article # 3

Kochanov R.V., Tashkun S.A., Tyuterev Vl.G. On the modeling of potential energy surfaces for molecular spectroscopy. // Optika Atmosfery i Okeana. 2015. V. 28. No. 05. P. 391-407 [in Russian].
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Abstract:

In this review, we discuss the current status of construction and applications of potential energy surfaces (PES) for the problems of high resolution molecular spectroscopy. Examples are given for the usage of PES (basically for triatomic molecules) considering the experience of the authors. Several aspects of analytical and spline approaches of PES construction are considered. These aspects are aimed to ensure the physical correctness of a surface and usually being omitted in most of the papers.

Keywords:

survey of potential energy surfaces, minimum energy path, modeling of high resolution molecular spectra, ab initio calculations of electronic structure, analytical modeling, splines

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