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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25577
|2 doi
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|a eng
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|a Tsuneda, Takao
|e verfasserin
|4 aut
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|a Theoretical investigations on geometrical and electronic structures of silver clusters
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 15.05.2020
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|a published: Print-Electronic
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|a CommentIn: J Comput Chem. 2019 Aug 15;40(22):1990-1993. - PMID 31063638
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a Geometrical structures and ground and excited states of silver clusters are theoretically investigated using long-range corrected (LC) density functional theory (DFT) calculations. The discrepancy between HOMO-LUMO gaps and the vertical ionization potential minus vertical electron affinity values, which should be the same values, is explored to reveal the significance of long-range exchange effects on the electronic states of metal clusters. The difference between HOMO-LUMO gaps and HOMO-LUMO excitation energies, which is called "exciton binding energy," is also tested. As a result, it is found that the long-range exchange effects are requisite in DFT calculations to quantitatively investigate the ground and excited states of metal clusters. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a density functional theory
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|a long-range correction
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4 |
|a orbital energies
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|a silver clusters
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 1 vom: 05. Jan., Seite 206-211
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