Barber, RJ;
Harris, GJ;
Tennyson, J;
(2002)
Temperature dependent partition functions and equilibrium constant for HCN and HNC.
J CHEM PHYS
, 117
(24)
11239 - 11243.
10.1063/1.1521131.
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Abstract
Ab initio vibration-rotation energy levels are summed to estimate a partition function for the total HCN system. By assigning individual levels to HCN and HNC, separate partition functions are obtained for the isomers. These are used to give a temperature dependent equilibrium constant which suggests that at temperatures typical of cool carbon stars, about 20% of the HCN system is actually HNC. Errors in the partition functions and equilibrium constant are estimated. (C) 2002 American Institute of Physics.
| Type: | Article |
|---|---|
| Title: | Temperature dependent partition functions and equilibrium constant for HCN and HNC |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.1521131 |
| Keywords: | VIBRATIONALLY EXCITED HCN, THERMODYNAMIC DATA, WAVE-FUNCTIONS, SPECTRA, HCN/HNC, ISOMERIZATION, MOLECULES, ATMOSPHERES, SIMULATION, STATES |
| 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/1256 |
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