Linked Life Data

19791887

Source:http://linkedlifedata.com/resource/pubmed/id/19791887

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
12
pubmed:dateCreated
2009-10-1
pubmed:abstractText
Quantum state-to-state dynamics for the NH + H/D --> H + NH/ND exchange reaction is reported on an accurate ab initio potential energy surface. The differential cross section is dominated by scattering into both the forward and backward directions, while the product shows strong rotational excitation. The calculated rate constant for the NH + D reaction is in excellent agreement with experiment. The applicability of a quantum statistical model is tested against exact state-to-state quantum results. Due to strong nonreactive scattering, the statistical model significantly overestimates the integral cross section. However, it is shown that the product state distribution and differential cross sections are reasonably well reproduced by the statistical model because the reactive scattering is dominated by a complex-forming mechanism.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Sep
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
131
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
124313
pubmed:year
2009
pubmed:articleTitle
NH(X3Sigma) + H/D(2S) --> H(2S) + NH/ND(X3Sigma) exchange reactions: state-to-state quantum scattering and applicability of statistical model.
pubmed:affiliation
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
pubmed:publicationType
Journal Article