H2, HD, and D2in the small cage of structure II clathrate hydrate: Vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates

Author:

Lauvergnat David1ORCID,Felker Peter2,Scribano Yohann3ORCID,Benoit David M.4ORCID,Bačić Zlatko56ORCID

Affiliation:

1. Laboratoire de Chimie Physique, UMR-CNRS 8000, Université de Paris-Sud, Orsay F-91405, France

2. Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA

3. Laboratoire Univers et Particules de Montpellier, Université de Montpellier, UMR-CNRS 5299, 34095 Montpellier Cedex, France

4. Department of Physics and Mathematics, E.A. Milne Centre for Astrophysics and G. W. Gray Centre for Advanced Materials, The University of Hull, Cottingham Road, Kingston upon Hull HU6 7RX, United Kingdom

5. Department of Chemistry, New York University, New York, New York 10003, USA

6. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai, 200062, China

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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