Source:http://linkedlifedata.com/resource/pubmed/id/21303127
| Subject | Predicate | Object | Context |
|---|---|---|---|
| pubmed-article:21303127 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:21303127 | lifeskim:mentions | umls-concept:C0028758 | lld:lifeskim |
| pubmed-article:21303127 | lifeskim:mentions | umls-concept:C0233820 | lld:lifeskim |
| pubmed-article:21303127 | lifeskim:mentions | umls-concept:C2603343 | lld:lifeskim |
| pubmed-article:21303127 | pubmed:issue | 5 | lld:pubmed |
| pubmed-article:21303127 | pubmed:dateCreated | 2011-2-9 | lld:pubmed |
| pubmed-article:21303127 | pubmed:abstractText | The six dimensional potential energy surface of the electronic ground state X?(1)?(g)(+) of Mg(2)H(2) has been generated by the coupled-cluster approach with single, double and perturbative triple excitations [CCSD(T)] combined with the aug-cc-pCVTZ basis set for Mg atoms and the aug-cc-pVTZ basis set for the H atoms. The analytical representation of this surface was used in variational calculations of the rovibrational energies of Mg(2)H(2), Mg(2)D(2), and HMg(2)D for J = 0 and 1. For Mg(2)H(2), the rotational constant B(0) is computed to be 0.1438 cm(-1), and the fundamental anharmonic wavenumbers are calculated to be ?(1) = 1527.3 cm(-1) (?(g)(+)), ?(2) = 275.3 cm(-1) (?(g)(+)), ?(3) = 1503.6 cm(-1) (?(u)(+)), ?(4) = 312.9 cm(-1) (?(g)), and ?(5) = 256.5 cm(-1) (?(u)). In addition, the electronic ground states of Mg(2)H, MgH(2), Mg(2), and MgH have been investigated in order to compute the bonding energies of Mg(2)H(2) and to explain the strength of the Mg-Mg bond in this tetra-atomic molecule. The nature of the low-lying excited states of Mg(2)H(2) is also studied. | lld:pubmed |
| pubmed-article:21303127 | pubmed:language | eng | lld:pubmed |
| pubmed-article:21303127 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:21303127 | pubmed:status | PubMed-not-MEDLINE | lld:pubmed |
| pubmed-article:21303127 | pubmed:month | Feb | lld:pubmed |
| pubmed-article:21303127 | pubmed:issn | 1089-7690 | lld:pubmed |
| pubmed-article:21303127 | pubmed:author | pubmed-author:LéonardCC | lld:pubmed |
| pubmed-article:21303127 | pubmed:author | pubmed-author:BritesVV | lld:pubmed |
| pubmed-article:21303127 | pubmed:author | pubmed-author:GuitouMM | lld:pubmed |
| pubmed-article:21303127 | pubmed:issnType | Electronic | lld:pubmed |
| pubmed-article:21303127 | pubmed:day | 7 | lld:pubmed |
| pubmed-article:21303127 | pubmed:volume | 134 | lld:pubmed |
| pubmed-article:21303127 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:21303127 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:21303127 | pubmed:pagination | 054314 | lld:pubmed |
| pubmed-article:21303127 | pubmed:year | 2011 | lld:pubmed |
| pubmed-article:21303127 | pubmed:articleTitle | Mg2H2: new insight on the Mg-Mg bonding and spectroscopic study. | lld:pubmed |
| pubmed-article:21303127 | pubmed:affiliation | Laboratoire Modélisation et Simulation Multi Echelle, Université Paris-Est, MSME UMR 8208 CNRS, 5 bd Descartes, 77454 Marne-la-Vallée, France. brites@univ-mlv.fr | lld:pubmed |
| pubmed-article:21303127 | pubmed:publicationType | Journal Article | lld:pubmed |