DOI: 10.1063/1.2194542. Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water

Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water

10.1063/1.2194542

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The method of correlation energy extrapolation by intrinsic scaling, recently introduced to obtain accurate molecular electronic energies, is used to calculate the total nonrelativistic electronic ground state energy of the water molecule. Accurate approximations to the full configuration interaction energies are determined for Dunning’s [J. Chem. Phys. 90, 1007 (1989)] correlation-consistent double-, triple- and quadruple-zeta basis sets and then extrapolated to the complete basis set limit. The approach yields the total nonrelativistic energy −76.4390±0.0004hartree, which compares very well with the value of −76.4389hartree derived from experiment. The energy of atomization is recovered within 0.1mh. The enthalpy of formation, which is obtained in conjunction with our previous calculation of the dissociation energy of the oxygen molecule, is recovered within 0.05mh.

Bibliography

Bytautas, L., & Ruedenberg, K. (2006). Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water. The Journal of Chemical Physics, 124(17).

Authors 2

Laimutis Bytautas (first)
Klaus Ruedenberg (additional)

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Dates

Type	When
Created	19 years, 3 months ago (May 2, 2006, 6:45 p.m.)
Deposited	2 years ago (Aug. 2, 2023, 2:57 a.m.)
Indexed	3 weeks, 4 days ago (Aug. 6, 2025, 8:56 a.m.)
Issued	19 years, 3 months ago (May 4, 2006)
Published	19 years, 3 months ago (May 4, 2006)
Published Online	19 years, 3 months ago (May 4, 2006)
Published Print	19 years, 3 months ago (May 7, 2006)

Funders 0

None

BibTeX

@article{Bytautas_2006, title={Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water}, volume={124}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2194542}, DOI={10.1063/1.2194542}, number={17}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bytautas, Laimutis and Ruedenberg, Klaus}, year={2006}, month=may }

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