Linked Life Data

21284388

Source:http://linkedlifedata.com/resource/pubmed/id/21284388

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
23
pubmed:dateCreated
2011-6-15
pubmed:abstractText
Valence electronic excitation spectra are calculated for the H(2)O···Br(2) complex using highly correlated ab initio potentials for both the ground and the valence electronic excited states and a 2-D approximation for vibrational motion. Due to the strong interaction between the O-Br and the Br-Br stretching motions, inclusion of these vibrations is the minimum necessary for the spectrum calculation. A basis set calculation is performed to determine the vibrational wave functions for the ground electronic state and a wave packet simulation is conducted for the nuclear dynamics on the excited state surfaces. The effects of both the spin-orbit interaction and temperature on the spectra are explored. The interaction of Br(2) with a single water molecule induces nearly as large a shift in the spectrum as is observed for an aqueous solution. In contrast, complex formation has a remarkably small effect on the T = 0 K width of the valence bands due to the fast dissociation of the dihalogen bond upon excitation. We therefore conclude that the widths of the spectra in aqueous solution are mostly due to inhomogeneous broadening.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jun
pubmed:issn
1520-5215
pubmed:author
pubmed:copyrightInfo
© 2011 American Chemical Society
pubmed:issnType
Electronic
pubmed:day
16
pubmed:volume
115
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
5983-91
pubmed:meshHeading
pubmed:year
2011
pubmed:articleTitle
Large shift and small broadening of Br2 valence band upon dimer formation with H2O: an ab initio study.
pubmed:affiliation
Instituto Superior de Tecnologi?as y Ciencias Aplicadas, Ave. Salvador Allende y Luaces, Quinta de los Molinos, Plaza, Habana 10600, Aptdo. Postal 6163, Ciudad Habana, Cuba.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't