Linked Life Data

19466816

Source:http://linkedlifedata.com/resource/pubmed/id/19466816

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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
19
pubmed:dateCreated
2009-5-26
pubmed:abstractText
We report the implementation of a frequency-dependent two-component relativistic density functional theory method based on the zeroth order regular approximation (ZORA) for computations of complex linear response of molecules including spin-orbit coupling. The implementation is based on Slater-type atomic orbital basis functions and makes extensive use of density fitting techniques. The complex response is obtained by applying damping in the computations. The method is validated by computations of the real and imaginary part of the static and dynamic polarizability of group 12 atoms, of a number of heavy-atom diatomic molecules, of a range of two- and three-dimensional gold clusters, and of group 8 oxides and metallocenes. Simulated spectra--a plot of extinction coefficient as a function of frequency--obtained from the isotropic imaginary polarizability are compared to broadened spectra obtained from two-component ZORA excitation energies and oscillator strengths.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
May
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
130
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
194102
pubmed:year
2009
pubmed:articleTitle
Two-component relativistic density functional method for computing nonsingular complex linear response of molecules based on the zeroth order regular approximation.
pubmed:affiliation
Department of Chemistry, State University of New York at Buffalo, 312 Natural Sciences Complex, Buffalo, New York 14260-3000, USA.
pubmed:publicationType
Journal Article