On the modeling of potential energy surfaces for molecular spectroscopy
R.V. Kochanov1,2, S.A. Tashkun3,2, Vl.G. Tyuterev4
1Harvard-Smithsonian Center for Astrophysics, 60 Garden Street, 02138-1516 Cambridge MA, USA
2National Research Tomsk State University, 36, Lenin Avenue, Tomsk, 634050,Russia
3V.E. Zuev Institute of Atmospheric Optics of Siberian Branch of the Russian Academy of Science, 1, Academician Zuev square, Tomsk, 634021, Russia
4Universite de Reims Champagne Ardenne, URCA, Moulin de la Housse BP 1039, 51687 REIMS cedex 2, France
Keywords: survey of potential energy surfaces, minimum energy path, modeling of high resolution molecular spectra, ab initio calculations of electronic structure, analytical modeling, splines
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.
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