Tennyson, J;
(2016)
Perspective: Accurate ro-vibrational calculations on small molecules.
Journal of Chemical Physics
, 145
(12)
, Article 120901. 10.1063/1.4962907.
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Abstract
In what has been described as the fourth age of quantum chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of high accuracy demanded by comparison with spectroscopy. In this perspective, I will discuss the current state-of-the-art which, for example, shows that these calculations are increasingly competitive with measurements or, indeed, replacing them and thus becoming the primary source of data on key processes. To achieve this accuracy ab initio requires consideration of small effects, routinely ignored in standard calculations, such as those due to quantum electrodynamics. Variational calculations are being used to generate huge lists of transitions which provide the input for models of radiative transport through hot atmospheres and to fill in or even replace measured transition intensities. Future prospects such as the study of molecular states near dissociation, which can provide a link with low-energy chemical reactions, are discussed.
| Type: | Article |
|---|---|
| Title: | Perspective: Accurate ro-vibrational calculations on small molecules |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4962907 |
| Publisher version: | http://dx.doi.org/10.1063/1.4962907 |
| Language: | English |
| Additional information: | The following article appeared in Journal of Chemical Physics [Tennyson, J; (2016) Perspective: Accurate ro-vibrational calculations on small molecules. Journal of Chemical Physics, 145 (12), Article 120901. 10.1063/1.4962907] and may be found at http://dx.doi.org/10.1063/1.4962907. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. |
| Keywords: | Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, Potential-energy Surface, Computed Line List, Infrared Predissociation Spectrum, Ab-initio Calculations, Electron Mass-ratio, 1500 K, Triatomic-molecules, Partition-functions, Thermodynamic Data, Hydrogen-peroxide |
| 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/1518383 |
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