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Separate eigenvalue equations for the rotational constants for any potential in diatomic molecules
Author(s) -
Kobeissi Hafez
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.560220831
Subject(s) - diatomic molecule , eigenvalues and eigenvectors , wave function , potential energy , chemistry , computational chemistry , constant (computer programming) , molecule , physics , quantum mechanics , atomic physics , computer science , programming language
The problem of the determination of the rotational constants B v , D v , etc., for any diatomic potential is considered. Separate eigenvalue equations for B v , D v , etc., are found as well as for the pure vibrational energy E v . These equations are independent of the wavefunction and depend uniquely on the given potential U . Examples of the numerical applications are presented and show that the rotational constants are determined easily from these equations with an accuracy higher than that obtained from conventional methods.