**************** The 14th., Lab Seminar ****************************

Date: Mon, January 00, 2000  PM 1:30-

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

Speaker: Yukinori Nakagawa

Title: Quantaum Mechanical Simulations of Water and Ammonia Molecules 
and Their Clusters
HAI-PING CHENG, R.N.BARNETT AND UZI LANDMAN, 
QUANTUM CHEMISTRY SYMPOSIUM, NO.29 (1995) 10615.

Abstract:
 A new computer-based theoretical method was developed to study structures and electronic 
structures of hydrogen-bonded molecules and nanosize clusters, dynamics of proton transfer, 
and quantum enhancement of reaction rates. While Born-Oppenheimer molecular dynamics (BOMD) 
simulation allow investigations of the dynamics and thermodynamics of molecules and clusters, 
this method combines quantum path-integral techniques and density functional theory to treat 
simultaneously both electrons and hydrogen atoms quantum mechanically. Results from BOMD 
all-quantum simulations demonstrated the dynamics of proton transfer processes and described 
the quantum nature of the hydrogen in the protonated systems, respectively. The method also 
provides a measure of the tunneling enhancement of the “umbrella inversion” in H3O+.

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