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Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules

2000

Article

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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}
}