Source:http://linkedlifedata.com/resource/pubmed/id/20949999
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
14
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| pubmed:dateCreated |
2010-10-18
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| pubmed:abstractText |
The authors report extensive high-level ab initio studies of the first excited (A??(2)A(')) state of HO(2). A global potential energy surface (PES) was developed by spline-fitting 17?000 ab initio points at the internal contracted multireference configuration interaction (icMRCI) level with the AVQZ basis set. To ascertain the spectroscopic accuracy of the PES, the near-equilibrium region of the molecule was also investigated using three interpolating moving least-squares-based PESs employing dynamically weighted icMRCI methods in the complete basis set limit. Vibrational energy levels on all four surfaces agree well with each other and a new assignment of some vibrational features is proposed. In addition, the dynamics of both the forward and reverse directions of the H+O(2)(a??(1)?(g))?OH+O reaction (J=0) were studied using an exact wave packet method. The reactions are found to be dominated by sharp resonances.
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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 |
1089-7690
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| pubmed:author | |
| pubmed:issnType |
Electronic
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| pubmed:day |
14
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| pubmed:volume |
133
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
144306
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| pubmed:year |
2010
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| pubmed:articleTitle |
Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (A??(2)A(')) state of HO(2).
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| pubmed:affiliation |
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
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| pubmed:publicationType |
Journal Article
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