CALCULATION OF VIBRATIONAL ENERGY LEVELS: VPT2 VS. A VARIATIONAL APPROACH
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Publisher:Ohio State University
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.
Author Institution: Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 , USA