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Numerically generated DVR and generator coordinate approximation for calculating rotational energies of H + 3 and H 2 O
Author(s) -
Liu ChaoPing,
Soares Neto J. J.
Publication year - 2003
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.10659
Subject(s) - triatomic molecule , excited state , atomic physics , parity (physics) , angular momentum , physics , coordinate system , quantum number , generator (circuit theory) , total angular momentum quantum number , quantum , rotation (mathematics) , quantum mechanics , molecule , chemistry , mathematics , geometry , power (physics)
The numerically generated Discrete Variable Representation (DVR), a recently formulated special type of DVR, is tested for its accuracy and efficiency by applying it to calculate the rotational energies of the triatomic system H + 3for the higher excited states of L = 2, even parity, and L = 3, even parity, where L is the angular momentum of the molecule, and of the triatomic system H 2 O for the first excited state L = 1, even parity. The description of the rotation of the molecule is done using the generator coordinate approximation (GCA). Comparison of the results with other results show the accuracy and efficiency of the numerically generated DVR. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 103–111, 2003