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Vibrational self‐consistent‐field approximation for triatomic molecules using hyperspherical modes with application to H 2 O
Author(s) -
Bastida Adolfo,
Zúlñiga José,
Molina Antonio M.,
Requena Alberto
Publication year - 1992
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.560420309
Subject(s) - triatomic molecule , excited state , eigenvalues and eigenvectors , potential energy surface , physics , field (mathematics) , quantum number , quantum mechanics , quantum , representation (politics) , computation , molecular vibration , atomic physics , hartree , normal mode , potential energy , molecule , chemistry , mathematics , vibration , algorithm , politics , political science , pure mathematics , law
The vibrational self‐consistent‐field approximation is used to calculate excited vibrational energy levels of the water molecule in hyperspherical coordinates. The calculations are made for a global realistic Sorbie–Murrell‐type potential surface for which exactum quantum variational results are known for comparison. The coupled SCF equations are solved using the discrete variable representation ( DVR ) method, which allows computation of the coupled multidimensional integrals in a very simple and efficient way. The results are in good agreement with exactum quantum calculations and are more accurate than SCF energy eigenvalues obtained using normal mode coordinates.