Journal of Chemical Physics, Vol.109, No.9, 3580-3588, 1998
Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids : Calculations on methanol
The methanol molecule is used as a test case for studying the simultaneous action of solvation and vibrational effects on static and dynamic hyperpolarizabilities within the reaction field model. The calculations indicate that the medium can play a significant role for the vibrational correction. The calculated third-order optical nonlinear susceptibilities of methanol in gas and liquid phases are in fair to good agreement with their experimental counterparts.
Keywords:CORRELATED MOLECULAR CALCULATIONS;QUADRATIC RESPONSE FUNCTIONS;POLARIZED BASIS-SETS;GAUSSIAN-BASIS SETS;HARMONIC-GENERATION;ELECTRIC PROPERTIES;WAVE-FUNCTIONS;FIELD;ATOMS;SOLVENT