globalchange  > 气候变化与战略
DOI: 10.1073/pnas.1715763114
论文题名:
Energy decomposition analysis of single bonds within Kohn–Sham density functional theory
作者: Levine D.S.; Head-Gordon M.
刊名: Proceedings of the National Academy of Sciences of the United States of America
ISSN: 0027-8424
出版年: 2017
卷: 114, 期:48
起始页码: 12649
结束页码: 12656
语种: 英语
英文关键词: Charge-shift bonds ; Chemical bonding ; Covalent bonds ; Density functional theory ; Energy decomposition analysis
Scopus关键词: dimer ; dizincocene ; ethane ; magnesium ; unclassified drug ; zinc ; zinc derivative ; analytic method ; Article ; chemical binding ; chemical bond ; decomposition ; density functional theory ; dispersion ; energy ; energy decomposition analysis ; molecular stability ; polarization ; priority journal ; static electricity
英文摘要: An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn–Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with destabilizing Pauli repulsions. The EDA reveals distinguishing features of chemical bonds ranging across nonpolar, polar, ionic, and charge-shift bonds. The effect of electron correlation is assessed by comparison with Hartree–Fock results. Substituent effects are illustrated by comparing the C–C bond in ethane against that in bis(diamantane), and dispersion stabilization in the latter is quantified. Finally, three metal–metal bonds in experimentally characterized compounds are examined: a MgI–MgI dimer, the ZnI–ZnI bond in dizincocene, and the Mn–Mn bond in dimanganese decacarbonyl. © 2017, National Academy of Sciences. All rights reserved.
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资源类型: 期刊论文
标识符: http://119.78.100.158/handle/2HF3EXSE/163771
Appears in Collections:气候变化与战略

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作者单位: Levine, D.S., Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA 94720, United States, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States; Head-Gordon, M., Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, CA 94720, United States, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States

Recommended Citation:
Levine D.S.,Head-Gordon M.. Energy decomposition analysis of single bonds within Kohn–Sham density functional theory[J]. Proceedings of the National Academy of Sciences of the United States of America,2017-01-01,114(48)
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