Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules
2000
Article
pf
Using a sum-over-states procedure based on configuration interaction singles /6-311++G{*}{*}, we have computed the sum-frequency hyperpolarizability beta (ijk)(-3 omega; 2 omega, omega) Of two small chiral molecules, R-monofluoro-oxirane and R-(+)-propylene oxide. Excitation energies were scaled to fit experimental UV-absorption data and checked with ab initio values from time-dependent density functional theory. The isotropic part of the computed hyperpolarizabilities, beta(-3 omega; 2 omega, omega), is much smaller than that reported previously from sum-frequency generation experiments on aqueous solutions of arabinose. Comparison is made with a single-centre chiral model. (C) 2000 Elsevier Science B.V. All rights reserved.
Author(s): | Champagne, B and Fischer, Peer and Buckingham, AD |
Journal: | CHEMICAL PHYSICS LETTERS |
Volume: | 331 |
Number (issue): | 1 |
Pages: | 83-88 |
Year: | 2000 |
Department(s): | Micro, Nano, and Molecular Systems |
Bibtex Type: | Article (article) |
DOI: | 10.1016/S0009-2614(00)01149-0 |
BibTex @article{ISI:000165515100014, title = {Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules}, author = {Champagne, B and Fischer, Peer and Buckingham, AD}, journal = {CHEMICAL PHYSICS LETTERS}, volume = {331}, number = {1}, pages = {83-88}, year = {2000}, doi = {10.1016/S0009-2614(00)01149-0} } |