Theoretical Studies on the Potential Energy Surface and Rovibrational States for the Electronic Ground State of SO2

Abstract

Abstract: Apotential energy surface for the electronic ground state of sulfur dioxide was optimized by using a variational procedure with the exact vibrational Hamiltonian in the bond length-bond angle coordinates.In the optimization, the ab initio force field of Martin is taken as the starting point, and the observed vibrational band origins up to6 500 cm^-1are involved.The root mean square error of this fit for the₃₈observed vibrational energy levels is0.93 cm^-1. In order to test the refined potential, the vibrational energy levels for the isotopomer³⁴SO₂were calculated and compared with the observed values and other theoretical results.The rovibrational energy levels up to J =6 were also calculated and compared with the observed values

Key words: SO₂, Rovibrational energy levels, Potential energy surface

CLC Number:

O641

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XU Ding-Guo, LU Yu-Hui, XIE Dai-Qian, YAN Guo-Sen. Theoretical Studies on the Potential Energy Surface and Rovibrational States for the Electronic Ground State of SO₂[J]. Chem. J. Chinese Universities, 2000, 21(12): 1884.

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Theoretical Studies on the Potential Energy Surface and Rovibrational States for the Electronic Ground State of SO₂

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