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This content will become publicly available on September 27, 2016

Title: Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications

This Feature Article presents an overview of the current status of ring polymer molecular dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to quantum transition-state theory. We then focus on its practical applications to prototypical chemical reactions in the gas phase, which demonstrate how accurate and reliable RPMD is for calculating thermal chemical reaction rate coefficients in multifarious cases. This review serves as an important checkpoint in RPMD rate theory development, which shows that RPMD is shifting from being just one of recent novel ideas to a well-established and validated alternative to conventional techniques for calculating thermal chemical rate coefficients. We also hope it will motivate further applications of RPMD to various chemical reactions.
Authors:
 [1] ;  [2] ;  [3]
  1. Cyprus Inst., Nicosia (Cyprus); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  2. Complutense Univ. of Madrid (Spain)
  3. Univ. of New Mexico, Albuquerque, NM (United States)
Publication Date:
OSTI Identifier:
1326705
Grant/Contract Number:
FG02-05ER15694; SC0015997
Type:
Published Article
Journal Name:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
Additional Journal Information:
Journal Volume: 120; Journal Issue: 43; Journal ID: ISSN 1089-5639
Publisher:
American Chemical Society
Research Org:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY