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A Lie group method for molecular rovibrational spectra via the broken symmetry of U ( r ) (2)⊗ U (υ) (4)
Author(s) -
Meng Qingtian,
Yi Xizhang,
Guan Daren,
Ding Shiliang
Publication year - 2001
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.1057
Subject(s) - rotational–vibrational spectroscopy , triatomic molecule , hamiltonian (control theory) , spectral line , molecule , chemistry , eigenvalues and eigenvectors , linear molecular geometry , atomic physics , harmonic oscillator , symmetry group , physics , quantum mechanics , mathematics , geometry , mathematical optimization
A special group chain that is appropriate for describing the rovibrational spectra of linear triatomic molecules with respect to both the vibration and the rotation of molecules as harmonic oscillators is given, and the corresponding Hamiltonian is constructed. The eigenvalue expression of the Hamiltonian is similar to the formula commonly used to calculate the rovibrational spectra of linear triatomic molecules. This method eliminates the physical uncertainty brought about by a variety of group chains. The relationships between parameters in the present expression and those in the commonly used expressions are given. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 53–59, 2001