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Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
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2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 425, no 4-6, 5593-5603 p.Article in journal (Refereed) Published
Abstract [en]

Density-functional theory and the polarizable continuum model have been used to calculate the electric-field-induced second harmonic generation of a series of push-pull phenylpolyenes in chloroform solution. The calculations have been performed using both the Becke 3-parameter Lee-Yang-Parr functional and the recently developed Coulomb-attenuated method functional. Solvation has been investigated by examining the effects of the reaction field, non-equilibrium solvation, geometry relaxation, and cavity field. The inclusion of solvent effects leads to significantly better agreement with experimental observations.

Place, publisher, year, edition, pages
2006. Vol. 425, no 4-6, 5593-5603 p.
Keyword [en]
polarizable continuum model, nonequilibrium solvation, vibrational absorption, circular-dichroism, pure liquids, molecules, exchange, solvent, spectra, nonlinearities
URN: urn:nbn:se:kth:diva-15824DOI: 10.1016/j.cplett.2006.04.112ISI: 000238799200018ScopusID: 2-s2.0-84962422669OAI: diva2:333866
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2011-07-13Bibliographically approved

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Salek, PawelÅgren, Hans
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Theoretical Chemistry (closed 20110512)
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