M. Speis et al., Vibrational frequencies and ideal gas heat capacities of fluorochloro-derivatives of methane as calculated from quantum mechanical methods, INT J THERM, 21(5), 2000, pp. 1197-1211
In a previous paper various quantum mechanical methods were applied to difl
uoromethane in order to find a suitable path to accurate ideal gas heat cap
acities. Now, these calculations are extended to all fluorochloro-derivativ
es of methane. Reliable experimental heat capacity data reveal that the com
bination of quantum mechanics and statistical thermodynamics facilitates a
prediction of ideal gas heat capacities with an accuracy of +/-1% and bette
r. This is very close to the range of accuracy, which is observed or the be
st experimental zero pressure heat capacity data from different sources of
the literature.