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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
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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). |
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