气候变化领域集成服务门户(CCPortal): Energy decomposition analysis of single bonds within Kohn

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DOI	10.1073/pnas.1715763114
	Energy decomposition analysis of single bonds within Kohn–Sham density functional theory
	Levine D.S.; Head-Gordon M.
发表日期	2017
ISSN	0027-8424
起始页码	12649
结束页码	12656
卷号	114 期号:48
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.
英文关键词	Charge-shift bonds; Chemical bonding; Covalent bonds; Density functional theory; Energy decomposition analysis
语种	英语
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
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/160572
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
推荐引用方式 GB/T 7714	Levine D.S.,Head-Gordon M.. Energy decomposition analysis of single bonds within Kohn–Sham density functional theory[J],2017,114(48).
APA	Levine D.S.,&Head-Gordon M..(2017).Energy decomposition analysis of single bonds within Kohn–Sham density functional theory.Proceedings of the National Academy of Sciences of the United States of America,114(48).
MLA	Levine D.S.,et al."Energy decomposition analysis of single bonds within Kohn–Sham density functional theory".Proceedings of the National Academy of Sciences of the United States of America 114.48(2017).