Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn

Raptis, SG; Nasiou, SM; Demetropoulos, IN; Papadopoulos, MG

dc.contributor.author	Raptis, SG	en
dc.contributor.author	Nasiou, SM	en
dc.contributor.author	Demetropoulos, IN	en
dc.contributor.author	Papadopoulos, MG	en
dc.date.accessioned	2014-03-01T01:14:11Z
dc.date.available	2014-03-01T01:14:11Z
dc.date.issued	1998	en
dc.identifier.issn	0192-8651	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12912
dc.subject	MNDO	en
dc.subject	MNDO/d	en
dc.subject	polarizabilities	en
dc.subject	hyperpolarizabilities	en
dc.subject	H2Sn	en
dc.subject.classification	Chemistry, Multidisciplinary	en
dc.subject.other	NONLINEAR-OPTICAL-PROPERTIES	en
dc.subject.other	CONJUGATED ORGANIC-MOLECULES	en
dc.subject.other	BOND-LENGTH ALTERNATION	en
dc.subject.other	ELECTRONIC-STRUCTURE	en
dc.subject.other	VIBRATIONAL CONTRIBUTIONS	en
dc.subject.other	DIPOLE POLARIZABILITIES	en
dc.subject.other	CONFORMATIONAL DISORDER	en
dc.subject.other	FORCE-FIELD	en
dc.subject.other	D-ORBITALS	en
dc.subject.other	POLYMERS	en
dc.title	Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn	en
heal.type	journalArticle	en
heal.identifier.primary	10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I	en
heal.identifier.secondary	http://dx.doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I	en
heal.language	English	en
heal.publicationDate	1998	en
heal.abstract	The structure-polarization relationship was investigated in a series of polysulfanes, H2Sn. The reported results demonstrate that the forms of change of the polarizability components, alpha(ii), and the second hyperpolarizability components, gamma(iiii), as well as the average values alpha and gamma, respectively, of H2Sn with n are similar. This shows that polarizability components can be easily used to determine corresponding hyperpolarizability data. A remarkable change of the hyperpolarizabilities with the molecular geometry of H2Sn was found. This result can be used for the design of nonlinear optical materials with optimum properties. The present study uses the flexible a bonded H2Sn and is complementary to the works that considered the effect of conformational changes of pi-conjugated systems on their hyperpolarizabities. The present computations were performed using the semiempirical approaches MNDO and MNDO/d, as well as ab initio methods with STO-3G, extended with polarization and diffuse functions, and [3s2p/7s5p2d] sets for H2Sn. At the ab initio level, the electronic and the vibrational contributions to polarizabilities and hyperpolarizabilities were both computed for several members of H2Sn. The frequency dependence of the above contributions and the static Limit were discussed. Electron correlation was taken into account for several test cases using MP2 theory. The selected methods and the variety of the approximations on which they rely allow the systematic consideration of the effect of changes of the geometry of H2Sn on their polarizabilities and second hyperpolarizabilities. (C) 1998 John Wiley & Sons, Inc.	en
heal.publisher	JOHN WILEY & SONS INC	en
heal.journalName	JOURNAL OF COMPUTATIONAL CHEMISTRY	en
dc.identifier.doi	10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I	en
dc.identifier.isi	ISI:000076783300003	en
dc.identifier.volume	19	en
dc.identifier.issue	15	en
dc.identifier.spage	1698	en
dc.identifier.epage	1715	en