화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.24, 11239-11243, 2002
Temperature dependent partition functions and equilibrium constant for HCN and HNC
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.