Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether

Olivier Quinet; Benoît Champagne

Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

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 et al. [(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.

Original language	English
Pages (from-to)	390-394
Number of pages	5
Journal	Theoretical Chemistry Accounts
Volume	111
Issue number	2-6
Publication status	Published - 1 Mar 2004

Keywords

Dimethyl ether
Ethane
Ethylene
Hyper-Raman spectroscopy
Time-dependent hartree-Fock

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T1 - Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether

AU - Quinet, Olivier

AU - Champagne, Benoît

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N2 - 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 et al. [(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.

AB - 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 et al. [(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.

KW - Dimethyl ether

KW - Ethane

KW - Ethylene

KW - Hyper-Raman spectroscopy

KW - Time-dependent hartree-Fock

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M3 - Article

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VL - 111

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EP - 394

JO - Theoretical Chemistry Accounts: Theory, Computation, and Modeling

JF - Theoretical Chemistry Accounts: Theory, Computation, and Modeling

SN - 1432-881X

IS - 2-6

ER -

Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether

Abstract

Keywords

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