Ab Initio Calculations of the Potential Energy Curves and Vibrational Levels of SO

Abstract

Abstract: Ab initio MRD CIcalculations have been carried out for six low lying states of SO. The potential curves for the X³Σ^-ground and a¹Δ, b¹Σ⁺, A³Π, c¹Π, d¹Σ^-excited states were determined with the use of ECP. The bond lengths of the lowest four states were found to be in good agreement with the experimental results. In addition, vibrational levels and rotational constants have been calculated and were found to compare well with the measured data. The vibrational levels and rotational constants for the isotopomers ³⁴S¹⁶O and {³²S¹⁸O} were also studied and discussed.

Key words: Ab initio, Potential energy curve, MRD-CI, Effective core potential, Basis set

CLC Number:

O641

TrendMD:

ZHU Hua, XIE Dai-Qian, YAN Guo-Sen . Ab Initio Calculations of the Potential Energy Curves and Vibrational Levels of SO[J]. Chem. J. Chinese Universities, 1999, 20(12): 1910.

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Ab Initio Calculations of the Potential Energy Curves and Vibrational Levels of SO

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