Linked Life Data

21702549

Source:http://linkedlifedata.com/resource/pubmed/id/21702549

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
23
pubmed:dateCreated
2011-6-27
pubmed:abstractText
The eigenvectors of the electronic stress tensor can be used to identify where new bond paths form in a chemical reaction. In cases where the eigenvectors of the stress tensor are not available, the gradient-expansion-approximation suggests using the eigenvalues of the second derivative tensor of the electron density instead; this approximation can be made quantitatively accurate by scaling and shifting the second-derivative tensor, but it has a weaker physical basis and less predictive power for chemical reactivity than the stress tensor. These tools provide an extension of the quantum theory of atoms and molecules from the characterization of molecular electronic structure to the prediction of chemical reactivity.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jun
pubmed:issn
1089-7690
pubmed:author
pubmed:copyrightInfo
© 2011 American Institute of Physics
pubmed:issnType
Electronic
pubmed:day
21
pubmed:volume
134
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
234106
pubmed:year
2011
pubmed:articleTitle
Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density.
pubmed:affiliation
Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
pubmed:publicationType
Journal Article