Mizus, II;
Kyuberis, AA;
Zobov, NF;
Makhnev, VY;
Polyansky, OL;
Tennyson, J;
(2018)
High-accuracy water potential energy surface for the calculation of infrared spectra.
Philosophical Transactions A: Mathematical, Physical and Engineering Sciences
, 376
(2115)
, Article 20170149. 10.1098/rsta.2017.0149.
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Abstract
Transition intensities for small molecules such as water and CO2 can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high-accuracy ab initio dipole moment surfaces and wave functions from spectroscopically determined potential energy surfaces (PESs). Here, an extra high-accuracy PES of the water molecule (H216O) is produced starting from an ab initio PES which is then refined to empirical rovibrational energy levels. Variational nuclear motion calculations using this PES reproduce the fitted energy levels with a standard deviation of 0.011 cm−1, approximately three times their stated uncertainty. The use of wave functions computed with this refined PES is found to improve the predicted transition intensities for selected (problematic) transitions. A new room temperature line list for H216O is presented. It is suggested that the associated set of line intensities is the most accurate available to date for this species.
| Type: | Article |
|---|---|
| Title: | High-accuracy water potential energy surface for the calculation of infrared spectra |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1098/rsta.2017.0149 |
| Publisher version: | http://dx.doi.org/10.1098/rsta.2017.0149 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | Science & Technology, Multidisciplinary Sciences, Science & Technology - Other Topics, potential energy surfaces, transition, intensities, vibration-rotation, Initio Computed Intensities, Vibration-Rotation Levels, Temperature Line Lists, Triatomic-Molecules, Spectroscopic Data, Ground-State, One Minimum, (H2O)-O-16, Transitions, H2O |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10047735 |
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