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Sign change of hyperpolarizabilities of solvated water, revised: Effects of equilibrium and nonequilibrium solvation
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2004 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 108, no 41, 8961-8965 p.Article in journal (Refereed) Published
Abstract [en]

The second harmonic and electro-optical responses for the water molecule in its liquid state are theoretically revised. The continuum, semicontinuum, and supermolecular solvation models are employed using quadratic response theory at the Hartree-Fock level, either in the equilibrium or nonequilibrium implementation. The experimentally observed sign change of the second harmonic response of water on liquefaction is reproduced using the supermolecular and semicontinuum model for both equilibrium and nonequilibrium solvation. The conclusions of a previous study, which rested upon linear response theory in an equilibrium implementation, are confirmed. Also, the assumption of Kleinman symmetry and dispersion is addressed.

Place, publisher, year, edition, pages
2004. Vol. 108, no 41, 8961-8965 p.
Keyword [en]
nonlinear-optical properties, response method, molecular hyperpolarizabilities, liquid water, field, polarizabilities, continuum
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-23795DOI: 10.1021/jp048697oISI: 000224349600045Scopus ID: 2-s2.0-7044239589OAI: oai:DiVA.org:kth-23795DiVA: diva2:342494
Note
QC 20100525 QC 20110914Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Ågren, Hans

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