JAPC  >> Vol. 4 No. 2 (May 2015)



量子化学氢键电负性均衡原理氢键新概念Quantum Chemistry Hydrogen Bond Electronegativity Equalization Principle New Concept of H-Bond



In this paper, the coupled cluster CCSD and other quantum chemistry methods are employed to study various kinds of representative hydrogen bond systems, as well as lithium bond, sodium bond and halogen bond systems; the MO and Δρ are observed before and after the formation of hydrogen bonds. We believe that these bonds have the common underlying mechanism, and a new concept about H-bond is needed to be established. The new concept of H-bond can be described as follows: When orbital symmetries are properly matched, the intramolecular or intermolecular electrons at high-energy level (HOMO) will partially transfer to lower energy regions (LUMO) and forms electron-shared, energy-reduced, relatively stable electrostatically interacting system. Quan- tum chemistry calculations faithfully described this phenomenon and fact. With practical calculation examples, the basic character of the electron transfer and the specific details of the new concept of H-bond are introduced.

周光耀. 氢键的量子化学研究(一)[J]. 物理化学进展, 2015, 4(2): 84-101. http://dx.doi.org/10.12677/JAPC.2015.42011


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