Density functional study of a weakly hydrogen-bonded benzene-ammonia complex

The importance of the exchange functional

Christer Enkvist, Yingkai Zhang, Weitao Yang

Research output: Contribution to journalArticle

Abstract

Density functional theory calculations on the benzene-ammonia complex have been performed. The benzene-ammonia complex is weakly hydrogen bonded, and crucial for obtaining good agreement with experimental results is the choice of the exchange functional used, as in the case of van der Waals interactions. It is found that the behavior of the exchange functional in the region where the density is small and the density gradient large plays an important role in describing the weak hydrogen-bonding interaction. Calculations show that generalized gradient approximation functionals, which behave properly in this region, have achieved an accuracy similar to the second-order Moller-Plesset (MP2) method for the benzene-ammonia complex.

Original languageEnglish (US)
Pages (from-to)325-329
Number of pages5
JournalInternational Journal of Quantum Chemistry
Volume79
Issue number5
DOIs
StatePublished - Sep 2000

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Benzene
Ammonia
ammonia
Hydrogen
benzene
hydrogen
gradients
functionals
Density functional theory
Hydrogen bonds
interactions
density functional theory
approximation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Density functional study of a weakly hydrogen-bonded benzene-ammonia complex : The importance of the exchange functional. / Enkvist, Christer; Zhang, Yingkai; Yang, Weitao.

In: International Journal of Quantum Chemistry, Vol. 79, No. 5, 09.2000, p. 325-329.

Research output: Contribution to journalArticle

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