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A general polyatomic potential energy surface fitting method
Author(s) -
Jasien Paul G.,
Shepard Ron
Publication year - 1988
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560340822
Subject(s) - polyatomic ion , surface (topology) , potential energy , potential energy surface , ab initio , energy (signal processing) , curve fitting , set (abstract data type) , data point , reference data , computational chemistry , statistical physics , computer science , chemistry , physics , mathematics , ion , algorithm , atomic physics , data mining , geometry , quantum mechanics , statistics , programming language
Abstract A general technique will be outlined which provides a systematic means for fitting polyatomic potential energy surfaces. Use is made of both ab initio energy and gradient data to fit the surface about an N ‐dimensional reference curve connecting stationary points. The reference curve may be modified iteratively during the course of the fitting. A particular iteration will specify a new set of points which need to be calculated to improve the accuracy of the surface. An application of this method to a model potential energy surface is discussed.