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American Institute of Physics, The Journal of Chemical Physics, 8(127), p. 084118

DOI: 10.1063/1.2770709

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Variational calculation of static and dynamic vibrational nonlinear optical properties

Journal article published in 2007 by Josep Maria Luis Luis ORCID, Miquel Torrent Sucarrat ORCID, Ove Christiansen, Bernard Kirtman
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This paper is available in a repository.

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Abstract

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H(2)O and NH(3). The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined.