期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 115, 期 45, 页码 12983-12990出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp204278k
关键词
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资金
- National Science Foundation [CHE-09-11119, CHE-1012357]
- National Institute of Health [P50GM067082, ROI-GM-061870]
- Spanish Ministry of Education [EDU/2253/2010]
- MALTA-Consolider [CSD2007-00045]
- [CTQ2009-14596-C02-02]
Hydrogen bonds are of crucial relevance to many problems in chemistry, biology, and materials science. The recently developed NCI (noncovalent interactions) index enables real-space visualization of both attractive (van der Waals and hydrogen-bonding) and repulsive (steric) interactions based on properties of the electron density. It is thus an optimal index to describe the interplay of stabilizing and destabilizing contributions that determine stable minima on hydrogen-bonding potential-energy surfaces (PESs). In the framework of density-functional theory, energetics are completely determined by the electron density. Consequently, NCI will be shown to allow quantitative treatment of hydrogen-bond energetics. The evolution of NCI regions along a PES follows a well-behaved pattern which, upon integration of the electron density, is capable of mimicking conventional hydrogen-bond interatomic potentials.
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