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Rotation-vibration coupling in liquid water investigated by molecular dynamics simulation

Author
Marti, J.; Padro, J.
Type of activity
Journal article
Journal
Molecular simulation
Date of publication
1999-10
Volume
23
Number
1
First page
55
Last page
62
DOI
https://doi.org/10.1080/08927029908022111 Open in new window
URL
https://www.tandfonline.com/doi/abs/10.1080/08927029908022111 Open in new window
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, dipole moment, liquid water, rotation-vibration coupling
Group of research
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

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