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Rotation–vibration energy levels from recent potential energy surfaces for the ground electronic states of NO 2 and H 2 O
Author(s) -
Belmiloud D.,
Jacon M.
Publication year - 2000
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/(sici)1097-461x(2000)76:4<535::aid-qua4>3.0.co;2-m
Subject(s) - rotational–vibrational spectroscopy , energy (signal processing) , potential energy , potential energy surface , rotation (mathematics) , representation (politics) , vibration , chemistry , atomic physics , physics , mathematics , quantum mechanics , ab initio , geometry , excited state , politics , political science , law
Using recently published potential energy surfaces, rovibrational energy levels are computed for the ground electronic states of H 2 O and NO 2 , using three‐dimensional discrete variable representation (DVR) algorithms. Calculations are presented for H 2 O to demonstrate the accuracy of these algorithms. In the case of NO 2 , comparisons with previous calculations are made as a test for the accuracy of the new potential energy surface. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 535–540, 2000