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Temperature dependent partition functions and equilibrium constant for HCN and HNC

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. Green open access

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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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