The DOI matches its Crossref record; 5 of the 5 references it cites were found in a registry or an index.
Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities
Abstract
In general, when computing intensities for polyatomics, one has to interpolate the dipole moment function obtained from ab initio calculations. For some high overtones of the water molecule, the computed intensities can be very sensitive to the way in which the interpolation is done. Our previous analytic representation [H. Partridge and D. W. Schwenke, J. Chem. Phys. 106, 4618 (1997)] was not adequate. We show that stable results can be obtained, and these results are in much improved agreement with experiment. We also test the importance of core electron correlation on intensities, and find the effect to be negligible. Of the existing water dipole moment functions in the literature, the present one is the most accurate.
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Cites
THE HITRAN MOLECULAR SPECTROSCOPIC DATABASE AND HAWKS (HITRAN ATMOSPHERIC WORKSTATION): 1996 EDITION
ROTHMAN, L. S., RINSLAND, C. P., GOLDMAN, A., MASSIE, S. T., EDWARDS, D. P., FLAUD, J.-M., PERRIN, A., CAMY-PEYRET, C., DANA, V., MANDIN, J.-Y., et al. (1998) · Journal of Quantitative Spectroscopy and Radiative Transfer · doi:10.1016/s0022-4073(98)00078-8 · Cited by 1,925
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Self-citationVisible and near-infrared O line intensity corrections for HITRAN-96
Giver, L. P., Chackerian, C., & Varanasi, P. (2000) · Journal of Quantitative Spectroscopy and Radiative Transfer · doi:10.1016/s0022-4073(99)00223-x · Cited by 101
The Dipole Moment Surface and the Vibrational Transition Moments of H2O
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The HITRAN2016 molecular spectroscopic database
Gordon, I. E., Rothman, L. S., Hill, C., Kochanov, R. V., Tan, Y., Bernath, P. F., Birk, M., Boudon, V., Campargue, A., Chance, K. V., et al. (2017) · Journal of Quantitative Spectroscopy and Radiative Transfer · doi:10.1016/j.jqsrt.2017.06.038 · Cited by 7,721
“[93] Schwenke DW, Tashkun SA, Lee TJ.”
InfluentialA high-accuracy computed water line list
Barber, R. J., Tennyson, J., Harris, G. J., & Tolchenov, R. N. (2006) · Monthly Notices of the Royal Astronomical Society · doi:10.1111/j.1365-2966.2006.10184.x · Cited by 709
Metadata
- Authors
- Schwenke, D. W., & Partridge, H.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-10-22
- Volume
- 113
- Issue
- 16
- Pages
- 6592-6597
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1987645595
- Cited by
- 276
- References
- 5
- FWCI
- 3.56
- Type
- journal article
- Language
- en
- Open access
- closed
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- Schwenke, D. W., & Partridge, H. (2000). Convergence testing of the analytic representation of an ab initio dipole moment function for water: Improved fitting yields improved intensities. The Journal of Chemical Physics. https://doi.org/10.1063/1.1311392
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