Electrostatic calculation of linear and non-linear optical properties of ice Ih, II, IX and VIII

Reis, H; Raptis, SG; Papadopoulos, MG

dc.contributor.author	Reis, H	en
dc.contributor.author	Raptis, SG	en
dc.contributor.author	Papadopoulos, MG	en
dc.date.accessioned	2014-03-01T01:16:33Z
dc.date.available	2014-03-01T01:16:33Z
dc.date.issued	2001	en
dc.identifier.issn	0301-0104	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/14077
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	ice	en
dc.subject.other	article	en
dc.subject.other	crystal structure	en
dc.subject.other	dipole	en
dc.subject.other	electricity	en
dc.subject.other	hyperpolarization	en
dc.subject.other	molecular dynamics	en
dc.subject.other	molecular model	en
dc.subject.other	optical resolution	en
dc.subject.other	polarization	en
dc.subject.other	vibration	en
dc.title	Electrostatic calculation of linear and non-linear optical properties of ice Ih, II, IX and VIII	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/S0301-0104(00)00367-0	en
heal.identifier.secondary	http://dx.doi.org/10.1016/S0301-0104(00)00367-0	en
heal.language	English	en
heal.publicationDate	2001	en
heal.abstract	Macroscopic first- and third-order susceptibilities of ice Ih, ice II, ice IX and ice VIII are calculated using static and Frequency-dependent electronic and static vibrational molecular (hyper)polarizabilities at the MP2 level. The molecular properties are in good agreement with experiment and with high-level ab initio calculations. Intermolecular electrostatic and polarization effects due to induced dipoles are taken into account using a rigorous local-field theory. The electric field due to permanent dipoles is used to calculate effective in-crystal (hyper)polarizabilities. The polarizability depends only weakly on the permanent field, but the dipole moment and the hyperpolarizabilities are strongly affected. The calculated linear susceptibility is in good agreement with available experimental data for ice Ih, and the third-order susceptibility for a third harmonic generation experiment is in reasonable agreement with experimental values for liquid water. The molecular vibrational contributions have a small effect on the susceptibilities. The electric properties of a water tetramer are calculated and used to estimate the effect of non-dipolar interactions on the susceptibilities of ice Ih, which are found to be small. (C) 2001 Elsevier Science B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Chemical Physics	en
dc.identifier.doi	10.1016/S0301-0104(00)00367-0	en
dc.identifier.isi	ISI:000166583000009	en
dc.identifier.volume	263	en
dc.identifier.issue	2-3	en
dc.identifier.spage	301	en
dc.identifier.epage	316	en