Linked Life Data

16965066

Source:http://linkedlifedata.com/resource/pubmed/id/16965066

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
9
pubmed:dateCreated
2006-9-12
pubmed:abstractText
One of the most studied feature of aromatic molecular clusters in the gas phase is the shift of the pi*<--pi electronic transitions between the bare aromatic chromophore and its clusters. In the present ab initio complete active space self-consistent field study the coupling of the basis set superposition error and counterpoise procedure and a combination of Pople- and Slater-type Gaussian basis sets has been proven to reproduce quantitatively the gas-phase experimental shifts. The quantal results are here analyzed with respect to the electrostatic and polarization forces and electron density differences, and connected with the sign of the shifts of the electronic transitions.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Sep
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
7
pubmed:volume
125
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
094101
pubmed:year
2006
pubmed:articleTitle
Microsolvation effects on the pi*<--pi electronic transitions in simple aromatic chromophores: the role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach.
pubmed:affiliation
Istituto dei Sistemi Complessi, Consiglio Nazionale delle Ricerche, Via dei Taurini 19, 00185 Roma, Italy. mausat@caspur.it
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't