The charge-shift bonding concept. Electron-pair bonds with very large ionic-covalent resonance energies
The charge-shift bonding concept. Electron-pair bonds with very large ionic-covalent resonance energies
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DOI：
10.1021/ja00046a035
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发表时间：
1992-09
影响因子：
15
通讯作者：
S. Shaik;P. Maître;G. Sini;P. Hiberty
中科院分区：
文献类型：
--
作者：
S. Shaik;P. Maître;G. Sini;P. Hiberty
通过从头算价键方法研究各种电子对键中的成键机制，该方法专门为严格的共价 Heitler-London 和离子对键能的贡献而设计。虽然发现许多键（H-H、H 3 C-H、H 3 Si-H、Li-Li、Na-F）对应于传统的共价键（Heitler-London）或离子图，但其他一些键，甚至单极性键（H 2 N-NH 2 、HO-OH、F-F），具有未结合或弱结合的共价成分
The bonding mechanism in a variety of electron-pair bonds is studied by means of an ab initio valence bond method specifically designed for a rigorous of the convalent Heitler-London and the ionic contributions to the bond energy. While a number of bonds (H-H, H 3 C-H, H 3 Si-H, Li-Li, Na-F) are found to correspond to the traditional covalent (Heitler-London) or ionic pictures, some other bonds, even homopolar ones (H 2 N-NH 2 , HO-OH, F-F), have an unbound or weakly bound covalent component