Simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AM1 model investigation of 3-methyl-4-nitroaniline crystal

Authors
Castet, F Champagne, B
Citation
F. Castet et B. Champagne, Simple scheme to evaluate crystal nonlinear susceptibilities: Semiempirical AM1 model investigation of 3-methyl-4-nitroaniline crystal, J PHYS CH A, 105(8), 2001, pp. 1366-1370
Citations number
47
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
105
Issue
8
Year of publication
2001
Pages
1366 - 1370
Database
ISI
SICI code
1089-5639(20010301)105:8<1366:SSTECN>2.0.ZU;2-3
Abstract
A simple multiplicative scheme is proposed for the evaluation of the second -order nonlinear susceptibility of molecular crystals from the knowledge of the first hyperpolarizability of small molecular clusters. The principle o f this new scheme is illustrated at the semiempirical AMI level for 3-methy l-4-nitroaniline crystal.