A molecular dynamics study of the vibrational energy relaxation of the cyanide ion in aqueous solution

A molecular dynamics study of the vibrational energy relaxation of the cyanide ion in aqueous solution has been accomplished by applying normal mode analysis to our recently derived influence functional theory for multi-phonon processes where both the solute and solvent were treated quantum mechanically. It was found that two-phonon coupling between two rotational librational modes of water molecules and the coupling between the bending and rotational librational modes are mostly responsible for the relaxation. The calculated relaxation time, based upon Fermiʹs golden rule, gave the same order of relaxation time as the experimental one.