Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices-Reference-Cited by-同舟云学术

Understanding of matrix embedding: a theoretical spectroscopic study of CO interacting with Ar clusters, surfaces and matrices

Published:2015 Issue:26 Volume:17 Page:17159-17168
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mahjoubi K.¹²³⁴⁵,Benoit D. M.⁶⁷⁸⁹,Jaidane N.-E.¹²³⁴⁵,Al-Mogren M. Mogren¹⁰¹¹¹²¹³¹⁴,Hochlaf M.¹⁵¹⁶¹⁷¹⁸¹⁹

Affiliation:

1. Laboratoire de Spectroscopie Atomique

2. Moléculaire et Applications – LSAMA

3. Université de Tunis El Manar

4. Tunis

5. Tunisia

6. Department of Chemistry

7. University of Hull

8. HU6 7RX

9. UK

10. Chemistry Department

11. Faculty of Science

12. King Saud University

13. Riyadh 11451

14. Kingdom of Saudi Arabia

15. Université Paris-Est

16. Laboratoire Modélisation et Simulation Multi Echelle

17. MSME UMR 8208 CNRS

18. 77454 Marne-la-Vallée

19. France

Abstract

Through benchmark studies, we explore the performance of PBE density functional theory, with and without Grimme's dispersion correction (DFT-D3), in predicting spectroscopic properties for molecules interacting with rare gas matrices.

Funder

National Plan for Science, Technology and Innovation

European Commission

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP01672J

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