Analytic calculations of anharmonic infrared and Raman vibrational spectra-Reference-Cited by-同舟云学术

Analytic calculations of anharmonic infrared and Raman vibrational spectra

Published:2016 Issue:5 Volume:18 Page:4201-4215
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cornaton Yann¹²³⁴⁵,Ringholm Magnus¹²³⁴⁵,Louant Orian⁶⁷⁸⁹¹⁰,Ruud Kenneth¹²³⁴⁵

Affiliation:

1. Centre for Theoretical and Computational Chemistry

2. Department of Chemistry

3. University of Tromsø—The Arctic University of Norway

4. N-9037 Tromsø

5. Norway

6. Laboratory of Theoretical Chemistry

7. UCPTS

8. University of Namur

9. B-5000 Namur

10. Belgium

Abstract

Using a recent recursive scheme for the calculation of high-order geometric derivatives of molecular properties, we present the first analytic calculations of infrared and Raman spectra including anharmonicity both in the vibrational frequencies and in the IR and Raman intensities.

Funder

European Research Council

Norges Forskningsråd

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP06657C

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