Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules
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 |
| Bibtex Type: | Article (article) |
| DOI: | 10.1016/S0009-2614(00)01149-0 |
| Electronic Archiving: | grant_archive |
BibTex
@article{ISI:000165515100014,
title = {Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules},
journal = {CHEMICAL PHYSICS LETTERS},
abstract = {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.},
volume = {331},
number = {1},
pages = {83-88},
year = {2000},
slug = {isi-000165515100014},
author = {Champagne, B and Fischer, Peer and Buckingham, AD}
}