Basis set and correlation effects on computed hydrogen bond energies of the dimers (AHn)2: AHn=NH3, OH2, and FH
10.1063/1.452161
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

Basis set expansion and correlation effects on computed hydrogen bond energies of the dimers (AHn)2, AHn=NH3, OH2, and FH, have been evaluated. The addition of diffuse functions is the single most important enhancement of split-valence plus polarization basis sets, leading to a significant lowering of hydrogen bond energies at all levels of theory. In general, basis set enhancement effects do not appear to be additive. The correlation energy contribution increases the stabilization energies of these neutral hydrogen bonded complexes, with the second order Mo/ller–Plesset term being the dominant term.

Bibliography

Del Bene, J. E. (1987). Basis set and correlation effects on computed hydrogen bond energies of the dimers (AHn)2: AHn=NH3, OH2, and FH. The Journal of Chemical Physics, 86(4), 2110–2113.

Authors 1
  1. Janet E. Del Bene (first)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 9:20 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 12:56 a.m.)
Indexed 3 months, 1 week ago (May 22, 2025, 5:29 a.m.)
Issued 38 years, 6 months ago (Feb. 15, 1987)
Published 38 years, 6 months ago (Feb. 15, 1987)
Published Print 38 years, 6 months ago (Feb. 15, 1987)
Funders 0

None

@article{Del_Bene_1987, title={Basis set and correlation effects on computed hydrogen bond energies of the dimers (AHn)2: AHn=NH3, OH2, and FH}, volume={86}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.452161}, DOI={10.1063/1.452161}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Del Bene, Janet E.}, year={1987}, month=feb, pages={2110–2113} }