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A generalized expansion of the potential energy of diatomic molecules
Author(s) -
Molski Marcin,
Konarski Jerzy
Publication year - 2002
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.978
Subject(s) - diatomic molecule , hamiltonian (control theory) , chemistry , microwave , range (aeronautics) , quantum , molecule , born–oppenheimer approximation , potential energy , power series , quantum mechanics , physics , atomic physics , mathematics , materials science , mathematical analysis , mathematical optimization , composite material
A new generalized expansion of the Born–Oppenheimer potential energy of diatomic molecules, combining a power series with Padé approximant, is introduced. It converges in the range of internuclear separation R ∈〈0,∞) and can be used to reduce infrared and microwave spectra to parameters of a diatomic effective Hamiltonian. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002
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