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Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional

Publication ,  Journal Article
Enkvist, C; Zhang, Y; Yang, W
Published in: International Journal of Quantum Chemistry
September 1, 2000

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.

Duke Scholars

Published In

International Journal of Quantum Chemistry

DOI

ISSN

0020-7608

Publication Date

September 1, 2000

Volume

79

Issue

5

Start / End Page

325 / 329

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
 

Citation

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Enkvist, C., Zhang, Y., & Yang, W. (2000). Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional. International Journal of Quantum Chemistry, 79(5), 325–329. https://doi.org/10.1002/1097-461X(2000)79:5<325::AID-QUA6>3.0.CO;2-B
Enkvist, C., Y. Zhang, and W. Yang. “Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional.” International Journal of Quantum Chemistry 79, no. 5 (September 1, 2000): 325–29. https://doi.org/10.1002/1097-461X(2000)79:5<325::AID-QUA6>3.0.CO;2-B.
Enkvist C, Zhang Y, Yang W. Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional. International Journal of Quantum Chemistry. 2000 Sep 1;79(5):325–9.
Enkvist, C., et al. “Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional.” International Journal of Quantum Chemistry, vol. 79, no. 5, Sept. 2000, pp. 325–29. Scopus, doi:10.1002/1097-461X(2000)79:5<325::AID-QUA6>3.0.CO;2-B.
Enkvist C, Zhang Y, Yang W. Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional. International Journal of Quantum Chemistry. 2000 Sep 1;79(5):325–329.
Journal cover image

Published In

International Journal of Quantum Chemistry

DOI

ISSN

0020-7608

Publication Date

September 1, 2000

Volume

79

Issue

5

Start / End Page

325 / 329

Related Subject Headings

  • Chemical Physics
  • 3407 Theoretical and computational chemistry
  • 3406 Physical chemistry
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)