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

Champagne, Benoît; Fischer, Peer; Buckingham, A. David

doi:10.1016/S0009-2614(00)01149-0

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

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

MPS-Authors

/persons/resource/persons75462

Fischer, Peer
Max Planck Institute for Medical Research, Max Planck Society;

External Resource

https://www.sciencedirect.com/science/article/pii/S0009261400011490?via%3Dihub
(Any fulltext)

https://www.sciencedirect.com/science/article/pii/S0009261400011490/pdfft?md5=96977e40315cb8e0a3fd33eb4f86b7dc&pid=1-s2.0-S0009261400011490-main.pdf
(Any fulltext)

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Champagne, B., Fischer, P., & Buckingham, A. D. (2000). Ab initio investigation of the sum-frequency hyperpolarizability of small chiral molecules. Chemical Physics Letters, 331(1), 83-88. doi:10.1016/S0009-2614(00)01149-0.

Cite as: https://hdl.handle.net/21.11116/0000-000A-F3D9-F

Abstract

Using a sum-over-states procedure based on configuration interaction singles /6-311++G**, we have computed the sum-frequency hyperpolarizability βijk(−3ω;2ω,ω) 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, , 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.