DOI: 10.1063/1.453443. The quartic force field of H2O determined by many-body methods. II. Effects of triple excitations

The quartic force field of H2O determined by many-body methods. II. Effects of triple excitations

10.1063/1.453443

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A b initio coupled cluster and many-body perturbation theory methods that include triple excitation effects are applied to the determination of the quartic force field of the water molecule using an extended Slater-type basis set. Predictions of fundamental, overtone, and combination vibrational frequencies, rotational constants, and vibration–rotation coupling constants are reported for H2O and its isotopomers. The best predicted harmonic frequencies for the stretching modes of H2O are accurate to 3 cm−1, while the bending mode has an error of 28 cm−1. The mean absolute error for all frequencies reached by two quanta is 0.6%, while the anharmonic constants xi j have a mean absolute error of less than 3%. The important role of triple excitation effects in the surface determination is discussed, and is compared with the effects of quadruple excitations.

Bibliography

Bartlett, R. J., Cole, S. J., Purvis, G. D., Ermler, W. C., Hsieh, H. C., & Shavitt, I. (1987). The quartic force field of H2O determined by many-body methods. II. Effects of triple excitations. The Journal of Chemical Physics, 87(11), 6579â6591.

Authors 6

Rodney J. Bartlett (first)
Samuel J. Cole (additional)
George D. Purvis (additional)
Walter C. Ermler (additional)
Hsiuchin C. Hsieh (additional)
Isaiah Shavitt (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:10 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:07 a.m.)
Indexed	2 months ago (June 20, 2025, 7:03 p.m.)
Issued	37 years, 8 months ago (Dec. 1, 1987)
Published	37 years, 8 months ago (Dec. 1, 1987)
Published Print	37 years, 8 months ago (Dec. 1, 1987)

Funders 0

None

BibTeX

@article{Bartlett_1987, title={The quartic force field of H2O determined by many-body methods. II. Effects of triple excitations}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453443}, DOI={10.1063/1.453443}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bartlett, Rodney J. and Cole, Samuel J. and Purvis, George D. and Ermler, Walter C. and Hsieh, Hsiuchin C. and Shavitt, Isaiah}, year={1987}, month=dec, pages={6579–6591} }

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