期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 21, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3426312
关键词
density functional theory; hydrogen bonds; quantum theory; vocabulary
A first (local) bridge between Kohn-Sham density functional theory and the quantum theory of atoms in molecules of Bader is built by means of a second order reduced density gradient expansion of the exchange-correlation energy density at a given bond critical point. This approach leads to the definition of new mixed descriptors that are particularly useful for the classification of the chemical interactions for which the traditional atoms in molecules characterization reveals insufficient, as for instance the distinction between hydrogen and agostic bonds. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3426312]
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