Theoretical study on the linear and nonlinear optical polarizabilities of urea clusters

Authors
Wu, KC Sa, RJ Li, J Zhuang, BT Lin, CS Chen, XH Peng, SQ Zhou, ZF
Citation
Kc. Wu et al., Theoretical study on the linear and nonlinear optical polarizabilities of urea clusters, CHIN J ST C, 20(4), 2001, pp. 319-324
Citations number
9
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
02545861 → ACNP
Volume
20
Issue
4
Year of publication
2001
Pages
319 - 324
Database
ISI
SICI code
0254-5861(2001)20:4<319:TSOTLA>2.0.ZU;2-S
Abstract
Ab initio studies of linear and nonlinear optical polarizabilities of molec ular urea clusters are reported with on eye toward accounting for the valid ity of oriented-gas model of molecular crystals. The first-order hyperpolar izabilities of the nearest-neighbor structure of urea cluster are reported for the first time. We further propose a shell-structure model to improve t he oriented-gas model for reliably calculating nonlinear optical susceptibi lity molecular crystals.