Applications of analytic continuation in the construction of potential energy curves | Zendy

Jordan K. D. | Zendy

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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

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.

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