The correlation, relativistic, and vibrational contributions to the dipole moments, polarizabilities, and first and second hyperpolarizabilities of ZnS, CdS, and HgS

Raptis, SG; Papadopoulos, MG; Sadlej, AJ

dc.contributor.author	Raptis, SG	en
dc.contributor.author	Papadopoulos, MG	en
dc.contributor.author	Sadlej, AJ	en
dc.date.accessioned	2014-03-01T01:15:18Z
dc.date.available	2014-03-01T01:15:18Z
dc.date.issued	1999	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13417
dc.relation.uri	http://www.scopus.com/inward/record.url?eid=2-s2.0-0000856632&partnerID=40&md5=cf153da16fd545ebb4c6869713f31b5e	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	MOLECULAR ELECTRIC PROPERTIES	en
dc.subject.other	POLARIZED BASIS-SETS	en
dc.subject.other	AVERAGED DOUGLAS-KROLL	en
dc.subject.other	COMPACT FORMULAS	en
dc.subject.other	2ND	en
dc.subject.other	CHEMISTRY	en
dc.subject.other	ACCURATE	en
dc.subject.other	SULFIDES	en
dc.subject.other	OXIDES	en
dc.subject.other	ATOMS	en
dc.title	The correlation, relativistic, and vibrational contributions to the dipole moments, polarizabilities, and first and second hyperpolarizabilities of ZnS, CdS, and HgS	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	1999	en
heal.abstract	The dipole moments, dipole polarizabilities, and the first and second hyperpolarizabilities of the Group IIb sulfides have been calculated by using different high-level-correlated methods and including both the relativistic and vibrational contributions. The electron correlation effects have been studied at the levels of the second-order Moller-Plesset perturbation theory and the coupled-cluster methods. The relativistic contributions and the interference relativistic-correlation effects have been accounted for by using the spin-averaged Douglas-Kroll approximation. The vibrational properties (pure vibrational contributions and the zero-point vibrational averaging corrections) have been computed using CCSD(T) theory with and without relativistic corrections. The present pure electronic nonrelativistic results exhibit essentially the same pattern as that observed for similar molecules studied earlier. Most of the relativistic effects on dipole moments and dipole polarizabilities is accounted for at the level of the SCF approximation and rapidly increases with the nuclear charge of the heavy atom. The contribution of the relativistic-correlation interference terms has been found to be quite significant for axial components of the first and second dipole hyperpolarizabilities. All the properties reported here are static. This is the first study which reports on the relativistic contributions to hyperpolarizabilities as well as on vibrational effects upon both polarizabilities and hyperpolarizabilities of heavy metal (Group IIb) involving compounds. Thus the reported results add to the knowledge and understanding of the importance of the electron correlation, relativistic, and vibrational effects on electric properties of heavy molecules and extend the corresponding data beyond the linear response approximation. The reliability of the computed data is discussed in terms of the underlying approximations and limitations of methods used in this study. (C) 1999 American Institute of Physics. [S0021-9606(99)30440-2].	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.isi	ISI:000083111400024	en
dc.identifier.volume	111	en
dc.identifier.issue	17	en
dc.identifier.spage	7904	en
dc.identifier.epage	7915	en