2.3.6 Radical Species

The method of calculating radical thermodynamics in JTHERGAS is based on the difference between the radical and the parent molecule with a hydrogen added. The full Benson method is applied to the parent molecule (Benson rules with corrections). For the radical only the corrective terms are calculated:

1. Internal Symmetry

2. External Symmetry

3. Optical Isomers

4. Steric Corrections

These are calculated for the radical in the same way as for the parent molecule. The difference of these corrections are added into the final result. In addition, for the radical species the following are estimated:

1. Dissociation Energy

2. Loss of Vibrational modes

3. Loss of Rotational modes

The vibrational and rotational modes are translated to corrections to the temperature dependent heat capacities and to entropies. In this implementation, the loss of rotational modes is neglected. This analysis will appear in later implementations.