Linked Life Data

21513387

Source:http://linkedlifedata.com/resource/pubmed/id/21513387

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
15
pubmed:dateCreated
2011-4-25
pubmed:abstractText
Rotationally inelastic collisions of the CH(2) molecule in its a?(1)A(1) electronic state have been investigated. We have determined a potential energy surface (PES) for the interaction of rigid CH(2)(a?), frozen at its equilibrium geometry, with a helium atom, using a coupled-cluster method that includes all single and double excitations, as well as perturbative contributions of connected triple excitations [RSSCD(T)]. The PES is quite anisotropic, due to lack of electron density in the unoccupied CH(2) non-bonding orbital perpendicular to the molecular plane. Quantum scattering calculations have been carried out to compute state-to-state rotational energy transfer and elastic depolarization cross sections at collision energies up to 2400 cm(-1). These cross sections were thermally averaged to derive room-temperature rate constants. The total removal and elastic depolarization rate constants for the ortho k(a) = 1 levels agree well with recent experimental measurements by Hall, Sears, and their co-workers. We observe a strong even-odd alternation in the magnitude of the total rate constants which we attribute to the asymmetry splitting of the k(a) = 1 levels.
pubmed:commentsCorrections
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Apr
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
134
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
154307
pubmed:dateRevised
2011-9-15
pubmed:year
2011
pubmed:articleTitle
Theoretical investigation of rotationally inelastic collisions of CH2(a?) with helium.
pubmed:affiliation
Department of Chemistry and Biochemistry, University of Maryland, College Park, Maryland 20742-2021, USA.
pubmed:publicationType
Journal Article