Document Detail

Path-integral computations of tunneling processes.
MedLine Citation:
PMID:  16178585     Owner:  NLM     Status:  PubMed-not-MEDLINE    
The application of the path-integral methodology of Chandler and Wolynes [D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981)] to the calculation of one-electron-tunneling probabilities is revisited. We show that the evaluation of the kink free energy that is related to the tunneling splitting is associated with "polymer bead" distributions over a continuous distribution of scaled barriers, which makes both the calculation and its physical interpretation relatively difficult. In particular, we find that relative to other available techniques the method converges slowly and suffers from inaccuracies associated with the finite-temperature aspect of the calculation, and that past tentative identification of the bead distribution over the barrier with a physical picture of a "tunneling path" should be reassessed.
Ilan Benjamin; Abraham Nitzan
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  123     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2005 Sep 
Date Detail:
Created Date:  2005-09-23     Completed Date:  2007-07-19     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  104103     Citation Subset:  -    
Department of Chemistry, University of California, Santa Cruz, 95064, USA.
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