Hyper-raman spectra of methane, ethane and ethylene in gas phase

Verdieck, J. F.; Peterson, Steven H.; Savage, C. M.; Maker, P. D.

doi:10.1016/0009-2614(70)80293-7

Cited by 60 publications

(14 citation statements)

References 5 publications

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“…In this section, the infrared (IR), Raman and hyper-Raman spectra of three structurally related molecules for which experimental hyper-Raman spectra exists have been calculated using the analytic approach. For these test molecules, the experimental hyper-Raman spectra from Verdieck et al 65…”

Section: Resultsmentioning

confidence: 99%

Complete analytic anharmonic hyper-Raman scattering spectra

Cornaton

Ringholm

Ruud

2016

Phys. Chem. Chem. Phys.

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We present the first computational treatment of the complete second-order vibrational perturbation theory applied to hyper-Raman scattering spectroscopy. The required molecular properties are calculated in a fully analytic manner using a recently developed program [Ringholm, Jonsson and Ruud, J. Comp. Chem., 2014, 35, 622] that utilizes recursive routines. For some of the properties, these calculations are the first analytic calculations of their kind at their respective levels of theory. We apply this approach to the calculation of the hyper-Raman spectra of methane, ethane and ethylene and compare these to available experimental data. We show that the anharmonic corrections have a larger effect on the vibrational frequencies than on the spectral intensities, but that the inclusion of combination and overtone bands in the anharmonic treatment can improve the agreement with the experimental data, although the quality of available experimental data limits a detailed comparison.

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Section: Resultsmentioning

confidence: 99%

Complete analytic anharmonic hyper-Raman scattering spectra

Cornaton

Ringholm

Ruud

2016

Phys. Chem. Chem. Phys.

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“…Consequently, the absorption/emission transitions in the pure rotational spectrum and in the m 1 fundamental band involve intensity borrowing [8] so that their observation is extremely difficult and probably impossible at the present time. It is nevertheless important to obtain experimental information on the m 1 band, for example in connection with studies of the energy Table 1 Comparison of experimental and theoretical term values (cm À1 ) for selected 12 1. A comparison between the simulated nonresonant (at T = 300 K) and an observed resonance Raman spectrum of CH 3 (see text).…”

Section: Summary and Discussionmentioning

confidence: 99%

Non-Resonant Raman Spectra of the Methyl Radical 12ch3 Simulated in Variational Calculations

Adam¹,

Yachmenev²,

Yurchenko³

et al. 2019

Proceedings of the 74th International Symposium on Molecular Spectroscopy

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a b s t r a c tWe report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical ( 12 CH 3 ) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH 3 and employ the accurate variational treatment of the ro-vibrational dynamics implemented in the general code TROVE [S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126-140 (2007); A. Yachmenev and S. N. Yurchenko, J. Chem. Phys. 143, 014105 (2015)]. TROVE can be applied to arbitrary molecules of moderate size and we extend here its capabilities towards simulations of Raman spectra. The simulations for CH 3 are found to be in a good agreement with the available experimental data.

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“…Maker and Savage [17] were also the first to utilise such a system for hyper Raman spectroscopy and were successful in obtaining some important new results [18] illustrating the operation of the selection rules. In their version of the multi-channel system they utilised a multi-channel analyser to collect the output data from the television camera.…”

Section: French and D A Longmentioning

confidence: 99%

A versatile computer‐controlled spectrometer for hyper Rayleigh and hyper Raman spectroscopy

French

Long

1975

J Raman Spectroscopy

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The construction, operation and performance of a versatile, computer-controlled spectrometer for the observation of hyper Rayleigh and hyper Raman scattering is described. The instrument may be operated either in a single channel mode using as the detector a photomultiplier, or in a multi-channel mode using as the detection system a high-gain image intensifier coupled to a television camera. Typical spectra; obtained with this instrument are presented.

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Hyper-raman spectra of methane, ethane and ethylene in gas phase

Cited by 60 publications

References 5 publications

Complete analytic anharmonic hyper-Raman scattering spectra

Complete analytic anharmonic hyper-Raman scattering spectra

Non-Resonant Raman Spectra of the Methyl Radical 12ch3 Simulated in Variational Calculations

A versatile computer‐controlled spectrometer for hyper Rayleigh and hyper Raman spectroscopy

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