Linked Life Data

21370239

Source:http://linkedlifedata.com/resource/pubmed/id/21370239

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8
pubmed:dateCreated
2011-4-7
pubmed:abstractText
New ab initio potential energy surfaces for the ground (X?1A') and excited (Ã1A?) electronic states of HSiCl were obtained by using the single and double excitation coupled-cluster theory with a noniterative perturbation treatment of triple excitations and the multi-reference configuration interaction with Davidson correction, respectively, employing an augmented correlation-consistent polarized valence quadruple zeta basis set. For the excited state Ã1A?, an extended active space (18 electrons in 12 orbitals) was used. The calculated vibrational energy levels of HSiCl and DSiCl of the ground and excited electronic states are in better agreement with the available experimental values than the previous theoretical results. In addition, with the calculated transition dipole moment, the absorption and emission spectra of HSiCl and DSiCl were calculated using an efficient single Lanczos propagation method and are in reasonable agreement with the available observed spectra.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jun
pubmed:issn
1096-987X
pubmed:author
pubmed:copyrightInfo
Copyright © 2011 Wiley Periodicals, Inc.
pubmed:issnType
Electronic
pubmed:volume
32
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1694-702
pubmed:year
2011
pubmed:articleTitle
New ab initio potential energy surfaces for both the ground (X?1A') and excited (Ã1A?) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl.
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