Implications of rotation–inversion–permutation invariance for analytic molecular potential energy surfaces
نویسندگان
چکیده
منابع مشابه
The Construction and Fitting of Molecular Potential Energy Surfaces and Their Use in Vibration-rotation Calculations
The state-of-the-art in non-empirical calculations of potential energy surfaces for small molecules is discussed, as is the present position with respect to the analytic fitting of such surfaces. The results of some nonempirical vibration-rotation calculations performed on such analytic surfaces are presented and compared with experimental results. An attempt is made to assess the extent to whi...
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