Source:http://linkedlifedata.com/resource/pubmed/id/16810728
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
7
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| pubmed:dateCreated |
2006-8-7
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| pubmed:abstractText |
Starting from the formula proposed by Gerloch and McMeeking in 1975, the electronic g-matrix is expressed as a sum of two matrices called Lambda and Sigma describing the orbital and spin contributions respectively. This approach is applied on benchmark diatomic and triatomic molecules, and on TiF3 and Cu(NH3)4(2+) using either CASPT2 or CCSD(T) methods to calculate the spin-free states and SO-RASSI to calculate spin-orbit coupling. Results compare very well to experimental data and to previous theoretical work; and, for each molecule, the anisotropy of the g-matrix is modeled by the mean of a few parameters.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Jul
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| pubmed:issn |
1439-4235
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
17
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| pubmed:volume |
7
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
1575-89
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| pubmed:year |
2006
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| pubmed:articleTitle |
An alternative approach to the g-matrix: theory and applications.
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| pubmed:affiliation |
Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg, LC3-UMR 7177, 4 rue Blaise Pascal, 67000 Strasbourg, France. helene.bolvin@quantix.u-strasbg.fr
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| pubmed:publicationType |
Journal Article
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