Source:http://linkedlifedata.com/resource/pubmed/id/16223304
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
13
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| pubmed:dateCreated |
2005-10-14
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| pubmed:abstractText |
We report a three-dimensional ab initio potential-energy surface for the H2-Kr complex calculated using a supermolecular method. The electronic calculations were performed at the coupled-cluster singles and doubles level with noniterative inclusion of connected triples levels with a large basis set including midbond functions and the full counterpoise correction for the basis-set superposition error. The intermolecular potential energy between the H2 molecule and the Kr atom were evaluated at five potential-optimized discrete variable representation (DVR) grid points generated from the potential-energy curve of H2. The potential for other bond lengths of H2 could be deduced using polynomial interpolations. The complex is found to have a linear preferred structure with a rather flat energy barrier. The three-dimensional DVR method and the Lanczos propagation algorithm were employed to calculate the rovibrational states without separating the inter- and intramolecular nuclear motions. In addition, the rovibrational spectra from the H2 fundamental vibrational band were calculated. The calculated shift for the band origin is -1.50 cm-1, which is in good agreement with the experimental value of -1.706 cm-1, and the calculated transition frequencies in Q1(0) and S1(0) bands are within 3% of the observed values.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Oct
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| pubmed:issn |
0021-9606
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
1
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| pubmed:volume |
123
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
134323
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| pubmed:year |
2005
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| pubmed:articleTitle |
Three-dimensional ab initio potential-energy surface and rovibrational spectra of the H2-Kr complex.
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| pubmed:affiliation |
Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, Department of Chemistry, Nanjing University, Nanjing 210093, China.
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| pubmed:publicationType |
Journal Article
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