CALCULATION OF VIBRATIONAL ENERGY LEVELS: VPT2 VS. A VARIATIONAL APPROACH

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2010

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Ohio State University

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For several potentials a detailed comparison of vibrational energy levels obtained via variational calculations employing the complete vibrational Hamiltonian 15, 479 (1968):19, 465 (1970).} and second-order vibrational perturbation theory (VPT2) is carried out.

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Author Institution: Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 , USA

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http://hdl.handle.net/1811/46343

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2010-2013