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Harmonic Bath Averaged Hamiltonian : an efficient Tool To Capture Quantum Effects of Large Systems

Yang, Yonggang and Liu, Xiaomeng and Meuwly, Markus and Xiao, Liantuan and Jia, Suotang. (2012) Harmonic Bath Averaged Hamiltonian : an efficient Tool To Capture Quantum Effects of Large Systems. The journal of physical chemistry A, 116 (46). pp. 11134-11139.

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Official URL: http://edoc.unibas.ch/dok/A6070419

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Abstract

Starting from a reaction path Hamiltonian, a suitably reduced harmonic bath averaged Hamiltonian is derived by averaging over all the normal mode coordinates. Generalization of the harmonic bath averaged Hamiltonian to any dimensions are performed and the feasibility to use a linear reaction path/surface are investigated and discussed. By use of a harmonic bath averaged Hamiltonian, the tunneling splitting and proton transfer dynamics of malonaldehyde is briefly discussed and shows that the harmonic bath averaged Hamiltonian is an efficient tool to capture quantum effects in larger systems.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Meuwly)
UniBasel Contributors:Meuwly, Markus
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
ISSN:1089-5639
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
Last Modified:07 Dec 2016 13:13
Deposited On:01 Mar 2013 11:12

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