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Cited by 531

The DOI matches its Crossref record; 22 of the 22 references it cites were found in a registry or an index.

Hydrogen Bond Energy of the Water Dimer

Feyereisen, Martin W., Feller, David, Dixon, David A.·1996·The Journal of Physical Chemistry
DOI 10.1021/jp952860l
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Abstract

Large scale ab initio molecular orbital calculations on the binding energy of the water dimer have been performed. These calculations extend the previous correlation consistent basis set work to include larger basis sets (up to 574 functions), and core/valence correlation effects have now been included. The present work confirms the earlier estimate of −4.9 kcal/mol as the MP2(FC) basis set limit. Core/valence correlation effects are found to increase the binding energy by ∼0.05 kcal/mol. The best estimate of the electronic binding energy of the water dimer is −5.0 ± 0.1 kcal/mol. Correcting this value for zero-point and temperature effects yields the value Δ H (375) = −3.2 ± 0.1 kcal/mol. This value is within the error limits of the best experimental estimate of −3.6 ± 0.5 kcal/mol with the calculations favoring the lower end of the experimental energy range. It should be useful to adopt the present estimate in empirical and semiempirical model potentials.

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Metadata

Authors
Feyereisen, M. W., Feller, D., & Dixon, D. A.
Venue
The Journal of Physical Chemistry
Publisher
American Chemical Society (ACS)
Published
1996-01-01
Volume
100
Issue
8
Pages
2993-2997
ISSN
  • 0022-3654 (ISSN-L)
  • 1541-5740
DOI
10.1021/jp952860l
OpenAlex
W2033614107
Cited by
531
References
22
FWCI
19.20
Type
journal article
Language
en
Open access
closed

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

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