Quantum Mechanical Treatment of Mode-Specific Tunneling Splittings in a Sequential Double-Hydrogen Transfer System
Speaker
Dr. Ying-Hui Ren
Simulation of Physical Systems Division, CSRC
Abstract

Quantum tunneling is an important phenomenon concerned by many researchers, especially in the double-hydrogen transfer system. Experimentally, tunneling splittings are important observables, which can provide hydrogen transfer dynamics information. Theoretically, many approximate methods have been developed for the classical tunneling process with a single barrier; however, quantum mechanical methods have to be adopted for the sequential double-hydrogen transfer process with two barriers. Recently, we develop a kind of quantum dynamical PBFC-PIST method, and write the parallel program suite applicable for any tetra-atom system. PBFC-PIST not only has high computational efficiency, but also bears excellent parallel efficiency, which has been successfully applied to the exact quantum mechanical calculations of mode-specific tunneling splittings in the vinylidene-acetylene isomerization system.

 

 

About the Speaker
Date&Time
2015-08-21 2:30 PM
Location
Room: A303 Meeting Room
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