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Potential energy surface and highly excited vibrational lines of NO 2 via algebraic approach
Author(s) -
Zheng Yujun,
Ding Shiliang
Publication year - 2008
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.21592
Subject(s) - excited state , hamiltonian (control theory) , algebraic number , potential energy surface , dissociation (chemistry) , bond dissociation energy , ground state , quantum , quantum chemistry , potential energy , atomic physics , chemistry , quantum mechanics , physics , mathematics , molecule , mathematical analysis , mathematical optimization , supramolecular chemistry
The algebraic Hamiltonian of NO 2 is optimized using U(4) algebra via fitting to 102 observed vibrational lines. The RMS error of the fitting is 2.39 cm −1 . We calculated highly excited vibrational energy levels using this optimized Hamiltonian, and then obtained the potential energy surface for the electronic ground state by using the classical limit of the U(4) algebraic Hamiltonian. We also calculated the dissociation energies, the force constants etc. Our results are in good agreement with the other theoretical results. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008