********************* The 2nd., Lab Seminar **********************

Date: Thu, May 22, 2003  PM 4:00-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Yukihiko Nagae

Title: Quantum effect of solvent on molecular vibration energy relaxation 
       of solute based upon path integral influence function theory

Abstract: Vibrational energy relaxation in the condensed phase, which has
　　　　a close relation to chemical reaction dynamics, has been a major
　　　　subject of chemical physics. This artcle showed quantum effect of
        solvent on molecular vibration energy relaxation of CN- in water by
        path integral influence function theory.   A comparison of the
        calculatedrelaxation time for the quantum solvent with that for
        the classical one showed that the quantum effect is very large.
        Also, theyindicated that the relaxation depended much upon the
        process, i.e., single-threephonon process, so quantum correction
        did not work.   In this case,although the classical approximation
        for the solvent overestimated therelaxation time,it affected little
        the analysis of the relaxation pathways or mechanism.

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