Linked Life Data

19458841

Source:http://linkedlifedata.com/resource/pubmed/id/19458841

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
21
pubmed:dateCreated
2009-5-21
pubmed:abstractText
We present quantum mechanical (QM) vibrational computations beyond the harmonic approximation for an organic molecule that exhibits both torsional and NH(2) out of plane type modes: the glycine radical. The effective second order perturbative, variational and variation-perturbation treatments-defined as static approaches-as well as vibrational analysis from ab initio molecular dynamics trajectories at 300 K and 600 K were performed using the B3LYP/6-31+G(d,p) description of the electronic structure. Theses schemes are compared in terms of prediction of fundamental transitions, simulation of the corresponding medium infrared (MIR) spectrum and extraction of substantial information for the understanding of chemical problems. The validity of the analyses is checked for a similar molecule, formamide, for which experimental data are available.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Jun
pubmed:issn
1463-9076
pubmed:author
pubmed:issnType
Print
pubmed:day
7
pubmed:volume
11
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
4375-84
pubmed:meshHeading
pubmed:year
2009
pubmed:articleTitle
Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study.
pubmed:affiliation
Groupe Chimie Théorique et Réactivité, ECP, IPREM UMR CNRS 5254, Université de Pau et des Pays de l'Adour 2, Rue Jules Ferry, F-64000, Pau, France. philippe.carbonniere@univ-pau.fr
pubmed:publicationType
Journal Article, Comparative Study