Abstract
Mixed quantum-classical molecular dynamics method has been applied to vibrational relaxation of CN− in water. The calculated relaxation time was compared with those based upon Fermi's golden rule with classical interaction and influence functional theory with classical bath. They are in good agreement with each other. Flexible water model adopted here enhanced the relaxation rate by a factor of about 5 compared with the rigid rotor model. This supports our previous result of path integral influence functional theory that intramolecular bending of water plays an essential role in the relaxation.
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