✦ LIBER ✦

On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties

✍ Scribed by Bernard Kirtman; Josep M. Luis

Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 131 KB
Volume: 111
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.22880

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✦ Synopsis

Abstract

A new response theory formulation for calculating second‐order vibrational nonlinear optical properties has been recently presented by Hansen et al., J Chem Phys, 2009, 131, 154101. For so‐called mixed terms, this method contains a correction to account for an approximation made in the classic Bishop and Kirtman, J Chem Phys, 1991, 15, 2646 perturbation treatment. This correction vanishes in the static limit and is here shown to vanish also in the high‐frequency limit. The response theory formulation is extended to third‐order properties and, in that case, vanishes in both limits as well. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

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