Table 6 The calculated thermodynamical properties of the PE molecule in the neutral and anion states, including thermal energy (E), specific heat capacity (Cv), entropy (S), and zero-point vibrational energy.
Parameters | Thermal Energy | Specific Heat | Entropy | |||
|---|---|---|---|---|---|---|
(Kcal/Mol) | (Cal/Mol-Kelvin) | Cal/Mol-Kelvin | ||||
Neutral State | Anion State | Neutral State | Anion State | Neutral | Anion | |
State | State | |||||
Electronic | 0 | 0 | 0 | 0 | 0 | 1.38 |
Translational | 0.89 | 0.89 | 2.98 | 2.98 | 41.25 | 41.25 |
Rotational | 0.89 | 0.89 | 2.98 | 2.98 | 31.15 | 31.15 |
Vibrational | 137.68 | 135.27 | 40.32 | 41.16 | 39.19 | 37.422 |
Total | 139.46 | 137.05 | 46.29 | 47.12 | 111.58 | 111.19 |
Zero-point Vibrational Energy | 131.69 | 129.25 | – | – | – | – |
