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Rotation-Vibration Coupling in Liquid Water Investigated by Molecular Dynamics Simulation |
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| Authors: | J Martí J A Padró |
| Institution: | 1. Departament de Física i Enginyeria Nuclear , Universitat Politècnica de Catalunya , B5-206 Campus Nord UPC, 08034 Barcelona, Catalonia, (Spain, Eu);2. Department of Chemistry , University of California , Berkeley, CA, 94720, (USA);3. Departament de Física Fonamental , Universitat de Barcelona , Diagonal 647, 08028, Barcelona, Catalonia, (Spain, Eu) |
| Abstract: | Abstract The standard rotation-vibration decoupling approximation for liquid water is tested using a method based on the split of the molecular dipole fluctuation correlation function into pure rotational, pure vibrational and crossed terms. Our results corroborate the total decoupling between vibrational and rotational motions in liquid water at ambient conditions and provide a tool able to test the reliability of this approximation for molecular liquids at different states. |
| Keywords: | Molecular dynamics liquid water rotation-vibration coupling dipole moment |