期刊
CHEMICAL PHYSICS LETTERS
卷 568, 期 -, 页码 63-69出版社
ELSEVIER
DOI: 10.1016/j.cplett.2013.03.044
关键词
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A comprehensive study of D-Na center dot center dot center dot A (D = H/F) complexes has been done using advanced ab initio and atoms in molecule (AIM) theoretical analyses. The correlation between electron density at bond critical point and binding energy gives a distinguishing feature for hydrogen bonding, different from the 'electrostatic complexes' formed by LiD and NaD. Moreover, the LiD/NaD dimers have both linear and anti-parallel minima, as expected for electrostatic dipole-dipole interactions. The HF dimer has a quasi-linear minimum and the anti-parallel structure is a saddle point. Clearly, characterizing hydrogen bonding as 'nothing but electrostatic interaction between two dipoles' is grossly in error. (C) 2013 Elsevier B.V. All rights reserved.
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