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Applications of analytic continuation in the construction of potential energy curves
Author(s) -
Jordan K. D.
Publication year - 2009
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.560090841
Subject(s) - extrapolation , continuation , generalization , potential energy , representation (politics) , analytic continuation , curve fitting , energy (signal processing) , mathematics , computational chemistry , mathematical analysis , physics , computer science , chemistry , classical mechanics , statistics , politics , political science , law , programming language
Abstract The representation of potential energy curves by continued fractions is investigated and shown to be a useful method in the extrapolation of data. A generalization of the method is presented that enables one to treat avoided crossing problems. Given data on one curve involved in the avoided crossing, it is possible to obtain a good approximation to the other. Results for various model calculations and for the H 2 (E. F 1 Σ + θ ) and CO ( 1 Σ + ) potential curves are presented.