Linked Life Data

20028180

Source:http://linkedlifedata.com/resource/pubmed/id/20028180

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
52
pubmed:dateCreated
2009-12-23
pubmed:abstractText
In the present paper, we introduce a representation of the potential energy surface for the H(2)O...H(2) system based on orthogonal vectors, assuming that the two molecules are rigid. We represent the interaction potential by an expansion in real hyperspherical harmonics depending on the distance between the centers of mass of the two molecules and on four angles, which account for two contributions: an external one depending on the three angle variables which define the mutual orientation of the two molecules and an internal one expressed by the angle which describes the position of the oxygen atom in H(2)O with respect to the H(2)O...H(2) system. The surface was generated in the framework of the supermolecular approach, using the counterpoise-corrected interaction energies at the MP2/aug-cc-pVQZ level. Comparisons with other recent work are presented and features of the representation discussed.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Dec
pubmed:issn
1520-5215
pubmed:author
pubmed:issnType
Electronic
pubmed:day
31
pubmed:volume
113
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
15047-54
pubmed:year
2009
pubmed:articleTitle
Potential energy surface for the H2O-H2 system.
pubmed:affiliation
Laboratório Associado de Plasma, Instituto Nacional de Pesquisas Espaciais/MCT, São José dos Campos, SP, CEP 12247-970, CP515, Brazil. patricia@plasma.inpe.br
pubmed:publicationType
Journal Article