Abstract
The time-dependent Hartree–Fock approach is employed with the aug-cc-pVDZ or 6-311++G** basis set to simulate, in the harmonic approximation, the hyper-Raman spectra of ethylene, ethane, and dimethyl ether. Comparison with the experiment of Verdieck etal. [(1970) Chem. Phys. Lett. 7:219] is performed for ethylene and ethane. Effects of the polarization of the incident light and the detected light are studied for ethylene. Special focus is given on these vibrational normal modes that cannot be detected in IR and Raman spectroscopies.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
Acknowledgments.
O.Q. and B.C. thank the Belgian National Fund for Scientific Research for their Postdoctoral Researcher and Senior Research Associate positions, respectively. The calculations were performed on a cluster of personal computers acquired thanks to a “crédit aux chercheurs” of the FNRS.
Author information
Authors and Affiliations
Corresponding author
Additional information
Contribution to the Jacopo Tomasi Honorary Issue
Rights and permissions
About this article
Cite this article
Quinet, O., Champagne, B. Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether. Theor Chem Acc 111, 390–394 (2004). https://doi.org/10.1007/s00214-003-0529-0
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00214-003-0529-0