Linked Life Data

16392559

Source:http://linkedlifedata.com/resource/pubmed/id/16392559

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PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
11
pubmed:dateCreated
2006-1-5
pubmed:abstractText
We present the results of an extended computational study of the electric and magnetic properties connected to Cotton-Mouton birefringences, on the trifluoro- and trichloroborides in the gas phase. The electric dipole polarizabilities, magnetizabilities, quadrupole moments, and higher-order hypersusceptibilities--expressed as quadratic and cubic frequency-dependent response functions--are computed within Hartree-Fock, density-functional, and coupled-cluster response theories employing singly and doubly augmented correlation-consistent basis sets and London orbitals in the magnetic property calculations. The results, which illustrate the capability of time-dependent density-functional theory for electron-rich systems, are compared with available experimental data. Revised values of both experimentally derived quadrupole moment of BF3, 2.72 +/- 0.15 a.u., and magnetizability anisotropy of BCl3, -0.45 +/- 0.09 a.u., both obtained in birefringence experiments that neglect the effects of higher-order hypersusceptibilities, are presented. In the theoretical limit the traceless quadrupole moments of BF3 and BCl3 are determined to be 3.00 +/- 0.01 and 0.71 +/- 0.01 a.u., respectively.
pubmed:commentsCorrections
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Sep
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
15
pubmed:volume
123
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
114307
pubmed:dateRevised
2008-9-12
pubmed:year
2005
pubmed:articleTitle
A computational study of some electric and magnetic properties of gaseous BF3 and BCl3.
pubmed:affiliation
Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Pisa, Italy. rizzo@ipcf.cnr.it
pubmed:publicationType
Journal Article