Linked Life Data

15267524

Source:http://linkedlifedata.com/resource/pubmed/id/15267524

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
14
pubmed:dateCreated
2004-7-22
pubmed:abstractText
Two variants of the recently developed quantum instanton (QI) model for calculating thermal rate constants of chemical reactions are applied to several collinear atom-diatom reactions with various skew angles. The results show that the original QI version of the model is consistently more accurate than the "simplest" quantum instanton version (both being applied here with one "dividing surface") and thus to be preferred. Also, for these examples (as with other earlier applications) the QI results agree well with the correct quantum rates (to within approximately 20% or better) for all temperatures >200 K, except for situations where dynamical corrections to transition state theory (i.e., "re-crossing" dynamics) are evident. (Since re-crossing effects are substantially reduced in higher dimensionality, this is not a cause for serious concern.) A procedure is also described which facilitates use of the METROPOLIS algorithm for evaluating all quantities that appear in the QI rate expression by Monte Carlo path integral methods.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Apr
pubmed:issn
0021-9606
pubmed:author
pubmed:copyrightInfo
(c) 2004 American Institute of Physics
pubmed:issnType
Print
pubmed:day
8
pubmed:volume
120
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
6356-62
pubmed:year
2004
pubmed:articleTitle
Test of the quantum instanton approximation for thermal rate constants for some collinear reactions.
pubmed:affiliation
Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
pubmed:publicationType
Journal Article