Linked Life Data

19672531

Source:http://linkedlifedata.com/resource/pubmed/id/19672531

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
33
pubmed:dateCreated
2009-8-12
pubmed:abstractText
Refractive indices for molecular crystals are obtained from Hartree-Fock wavefunctions constrained to reproduce a set of experimental X-ray structure factors. Coupled-perturbed Hartree-Fock theory is used to calculate the in-crystal effective polarizabilities from which the refractive indices are obtained, thus eliminating the need for the calibration procedure used in earlier work by Whitten et al. [J. Chem. Phys. 2006, 125, 174505]. The results clearly demonstrate that these X-ray constrained Hartree-Fock (XCHF) wavefunctions reflect genuine effects of intermolecular interactions in crystals. Molecular dipole moments are consistently in excellent agreement with ab initio MP2 estimates that incorporate the effects of the crystal field. Consistent agreement of the XCHF refractive indices with experimental measurements at optical frequencies confirms that this approach can provide both meaningful results and considerable insight into the relative importance of molecular properties and crystal field effects in determining the detailed nature of the refractivity tensor.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Sep
pubmed:issn
1463-9076
pubmed:author
pubmed:issnType
Print
pubmed:day
7
pubmed:volume
11
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
7209-18
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Refractive indices for molecular crystals from the response of X-ray constrained Hartree-Fock wavefunctions.
pubmed:affiliation
Chemistry-M313, School of Biomedical, Biomolecular & Chemical Sciences, University of Western Australia, Crawley WA, Australia. dylan.jayatilaka@uwa.edu.au
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't