Source:http://linkedlifedata.com/resource/pubmed/id/15281862
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
6
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| pubmed:dateCreated |
2004-7-29
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| pubmed:abstractText |
We report an ab initio intermolecular potential energy surface of the Ar-HCCCN complex using a supermolecular method. The calculations were performed using the fourth-order Møller-Plesset theory with the full counterpoise correction for the basis set superposition error and a large basis set including bond functions. The complex was found to have a planar T-shaped structure minimum and a linear minimum with the Ar atom facing the H atom. The T-shaped minimum is the global minimum with the well depth of 236.81 cm(-1). A potential barrier separating the two minima is located at R=5.57 A and theta=20.39 degrees with the height of 151.59 cm(-1). The two-dimensional discrete variable representation was employed to calculate the rovibrational energy levels for Ar-HCCCN. The rovibrational spectra including intensities for the ground state and the first excited intermolecular vibrational state are also presented. The results show that the spectra are mostly b-type (Delta K(a)=+/-1) transitions with weak a-type (Delta K(a)=0) transitions in structure, which are in good agreement with the recent experimental results [A. Huckauf, W. Jager, P. Botschwina, and R. Oswald, J. Chem. Phys. 119, 7749 (2003)].
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Aug
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| pubmed:issn |
0021-9606
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
8
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| pubmed:volume |
121
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
2630-5
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| pubmed:year |
2004
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| pubmed:articleTitle |
Ab initio potential energy surface and rovibrational spectrum of Ar-HCCCN.
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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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