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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21384
|2 doi
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|a pubmed25n0635.xml
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|a DE-627
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| 041 |
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|a eng
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| 100 |
1 |
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|a Huang, Zheng Guo
|e verfasserin
|4 aut
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| 245 |
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|a An ab initio potential energy surface and vibrational energy levels of ZnH2
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 02.06.2010
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|a Date Revised 17.02.2010
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a 2009 Wiley Periodicals, Inc.
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|a A three-dimensional potential energy surface of the electronic ground state of ZnH(2) (X1 Sigma(g)+) molecule is constructed from more than 7500 ab initio points calculated at the internally contracted multireference configuration interaction with the Davidson correction (icMRCI+Q) level employing large basis sets. The calculated relative energies of various dissociation reactions are in good agreement with the previous theoretical/experimental values. Low-lying vibrational energy levels of ZnH(2), ZnD(2), and HZnD are calculated on the three-dimensional potential energy surface using the Lanczos algorithm, and found to be in good agreement with the available experimental band origins and the previous theoretical values
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|a Journal Article
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1 |
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|a Yu, Lei
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dai, Yu Mei
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 5 vom: 15. Apr., Seite 986-93
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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| 773 |
1 |
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|g volume:31
|g year:2010
|g number:5
|g day:15
|g month:04
|g pages:986-93
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|u http://dx.doi.org/10.1002/jcc.21384
|3 Volltext
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