Linear and nonlinear optical properties of some organoxenon derivatives
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Linear and nonlinear optical properties of some organoxenon derivatives

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Linear and nonlinear optical properties of some organoxenon derivatives

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dc.contributor.author Avramopoulos, Aggelos
dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Li, Jiabo
dc.contributor.author Reis, Heribert
dc.contributor.author Papadopoulos, Manthos G.
dc.date.accessioned 2010-05-06T09:15:19Z
dc.date.available 2010-05-06T09:15:19Z
dc.date.issued 2007
dc.identifier.uri http://hdl.handle.net/10550/2377
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000127000021214102000001&idtype=cvips&prog=normal&doi=10.1063/1.2800023 en
dc.source AVRAMOPOULOS, Aggelos ; Serrano Andrés, Luis ; LI, Jiabo ; REIS, Heribert ; PAPADOPOULOS, Manthos G. Linear and nonlinear optical properties of some organoxenon derivatives. En: Journal of Chemical Physics, 2007, vol. 127 en
dc.subject Coupled cluster calculations ; Nonlinear optics ; Optical properties ; Perturbation theory ; SCF calculations ; VB calculations en
dc.title Linear and nonlinear optical properties of some organoxenon derivatives en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.2800023 en
dc.description.abstractenglish We employ a series of state-of-the-art computational techniques to study the effect of inserting one or more Xe atoms in HC2H and HC4H, on the linear and nonlinear optical (L&NLO) properties of the resulting compounds. It has been found that the inserted Xe has a great effect on the L&NLO properties of the organoxenon derivatives. We analyze the bonding in HXeC2H, and the change of the electronic structure, which is induced by inserting Xe, in order to rationalize the observed extraordinary L&NLO properties. The derivatives, which are of interest in this work, have been synthesized in a Xe matrix. Thus the effect of the local field (LF), due to the Xe environment, on the properties of HXeC2H, has also been computed. It has been found that the LF effect on some properties is significant. The calculations have been performed by employing a hierarchy of basis sets and the techniques MP2 and CCSD(T) for taking into account correlation. For the interpretation of the results we have employed the complete active space valence bond and CASSCF/CASPT2 methods. en
dc.description.private Luis.Serrano@uv.es en

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