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A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule
Abstract
A highly accurate, global dipole moment surface (DMS) is calculated for the water molecule using ab initio quantum chemistry methods. The new surface is named LTP2011 and is based on all-electron, internally contracted multireference configuration interaction, including size-extensivity corrections in the aug-cc-pCV6Z basis set. Dipoles are computed as energy derivatives and small corrections due to relativistic effects included. The LTP2011 DMS uses an appropriate functional form that guarantees qualitatively correct behaviour even for most high energies configuration (up to about 60 000 cm−1), including, in particular, along the water dissociation channel. Comparisons with high precision experimental data show agreement within 1% for medium-strength lines. The new DMS and all the ab initio data are made available in the supplementary material.
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Cited by
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
Self-citationThe HITRAN2012 molecular spectroscopic database
Rothman, L. S., Gordon, I. E., Babikov, Y., Barbe, A., Chris Benner, D., Bernath, P. F., Birk, M., Bizzocchi, L., Boudon, V., Brown, L. R., et al. (2013) · Journal of Quantitative Spectroscopy and Radiative Transfer · doi:10.1016/j.jqsrt.2013.07.002 · Cited by 3,255
Self-citationThe HITRAN2020 molecular spectroscopic database
Gordon, I. E., Rothman, L. S., Hargreaves, R. J., Hashemi, R., Karlovets, E. V., Skinner, F. M., Conway, E. K., Hill, C., Kochanov, R. V., Tan, Y., et al. (2022) · Journal of Quantitative Spectroscopy and Radiative Transfer · doi:10.1016/j.jqsrt.2021.107949 · Cited by 2,600
Self-citationExoMol line lists – III. An improved hot rotation-vibration line list for HCN and HNC
Barber, R. J., Strange, J. K., Hill, C., Polyansky, O. L., Mellau, G. C., Yurchenko, S. N., & Tennyson, J. (2014) · Monthly Notices of the Royal Astronomical Society · doi:10.1093/mnras/stt2011 · Cited by 323
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Metadata
- Authors
- Lodi, L., Tennyson, J., & Polyansky, O. L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2011-07-20
- Volume
- 135
- Issue
- 3
- Pages
- 034113-034113
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1977701969
- Cited by
- 170
- References
- 0
- FWCI
- 6.26
- Type
- journal article
- Language
- en
- Open access
- closed
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- Lodi, L., Tennyson, J., & Polyansky, O. L. (2011). A global, high accuracy ab initio dipole moment surface for the electronic ground state of the water molecule. The Journal of Chemical Physics. https://doi.org/10.1063/1.3604934
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