DOI: 10.1063/1.1841264. Heats of Reaction from Hartree—Fock Energies of Closed-Shell Molecules

Heats of Reaction from Hartree—Fock Energies of Closed-Shell Molecules

10.1063/1.1841264

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

If correlation energy were conserved in chemical reactions having only closed-shell reactants and products, then molecular Hartree—Fock energies could be employed to compute standard heats of reaction. This possibility is here explored by the computation of theoretical heats of reaction for all gas-phase reactions of molecules for which Hartree—Fock energies are available. For the formation of two moles of HF, the theoretical and experimental heats of reaction differ by 16 kcal. The sum of the correlation energies of H2 and F2 is apparently greater than in two HF molecules. For five other reactions examined, the theoretical and experimental heats of reaction differed by 11 kcal or less. Conversely, thermochemical data are combined with known Hartree—Fock energies to predict the Hartree—Fock energies of methane, water, and ammonia. It is concluded that the theoretical prediction of standard heats of reaction to an accuracy of 2 kcal/mole will require a semiquantitative prediction of the change in correlation energy.

Bibliography

Snyder, L. C. (1967). Heats of Reaction from HartreeâFock Energies of Closed-Shell Molecules. The Journal of Chemical Physics, 46(9), 3602â3606.

Authors 1

Lawrence C. Snyder (first)

References 35 Referenced 44

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Dates

Type	When
Created	20 years, 8 months ago (Jan. 5, 2005, 11:35 p.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 9:21 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 5:23 p.m.)
Issued	58 years, 4 months ago (May 1, 1967)
Published	58 years, 4 months ago (May 1, 1967)
Published Print	58 years, 4 months ago (May 1, 1967)

Funders 0

None

BibTeX

@article{Snyder_1967, title={Heats of Reaction from Hartree—Fock Energies of Closed-Shell Molecules}, volume={46}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1841264}, DOI={10.1063/1.1841264}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Snyder, Lawrence C.}, year={1967}, month=may, pages={3602–3606} }

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