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

Autor
Marti, J.; Padro, J.
Tipus d'activitat
Article en revista
Revista
Molecular simulation
Data de publicació
1999-10
Volum
23
Número
1
Pàgina inicial
55
Pàgina final
62
DOI
https://doi.org/10.1080/08927029908022111 Obrir en finestra nova
URL
https://www.tandfonline.com/doi/abs/10.1080/08927029908022111 Obrir en finestra nova
Resum
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.
Paraules clau
Molecular dynamics, dipole moment, liquid water, rotation-vibration coupling
Grup de recerca
SIMCON - First-principles approaches to condensed matter physics: quantum effects and complexity

Participants