DOI: 10.1063/1.467301. An accurate quartic force field and vibrational frequencies for HNO and DNO

An accurate quartic force field and vibrational frequencies for HNO and DNO

10.1063/1.467301

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

An accurate ab initio quartic force field for HNO has been determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with the correlation consistent polarized valence triple zeta (cc-pVTZ) basis set. Improved harmonic frequencies were determined with the cc-pVQZ basis set. Fundamental vibrational frequencies were determined using a second-order perturbation theory analysis and also using variational calculations. The N–O stretch and bending fundamentals are determined well from both vibrational analyses. The H–N stretch, however, is shown to have an unusually large anharmonic correction, and is not well determined using second-order perturbation theory. The H–N fundamental is well determined from the variational calculations, demonstrating the quality of the ab initio quartic force field. The zero-point energy of HNO that should be used in isodesmic reactions is also discussed.

Bibliography

Dateo, C. E., Lee, T. J., & Schwenke, D. W. (1994). An accurate quartic force field and vibrational frequencies for HNO and DNO. The Journal of Chemical Physics, 101(7), 5853â5859.

Authors 3

Christopher E. Dateo (first)
Timothy J. Lee (additional)
David W. Schwenke (additional)

References 31 Referenced 95

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{'key': '2024020517381931300_r16a'}
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{'key': '2024020517381931300_r29'}

Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:46 a.m.)
Deposited	1 year, 7 months ago (Feb. 5, 2024, 2 p.m.)
Indexed	1 year, 2 months ago (July 4, 2024, 4:37 a.m.)
Issued	30 years, 11 months ago (Oct. 1, 1994)
Published	30 years, 11 months ago (Oct. 1, 1994)
Published Print	30 years, 11 months ago (Oct. 1, 1994)

Funders 0

None

BibTeX

@article{Dateo_1994, title={An accurate quartic force field and vibrational frequencies for HNO and DNO}, volume={101}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.467301}, DOI={10.1063/1.467301}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Dateo, Christopher E. and Lee, Timothy J. and Schwenke, David W.}, year={1994}, month=oct, pages={5853–5859} }

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