Abstract

C. Y. Panicker¹*, H. T. Varghese², S.Mary Y.³, K. Raju³, P. S. Amala Devi⁴, P. Geetha⁵ and M. Nair³

The vibrational waves of dimethyl sulfoxide molecule were calculated using Gaussian03 software package at different levels and the fundamental modes are assigned. The predicted infrared and Raman activities are reported. The first hyperpolarizability is calculated and the dimethyl sulfoxide molecule is an attractive object for future studies of non linear optics. The calculated wavenumbers and geometrical parameters are in agreement with the reported experimental values.

HF; DFT; sulfoxide; hyperpolarizability

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