The thermodynamical calculations performed by VIEWMOL are using the following
formulas:
- Enthalphy
- Entropy
- Translation 
 
|  | (2) |  
 
 
- Rotation (linear molecule)
 
| ![\begin{displaymath}
S^R = R\left[1 + \ln \left(\frac{k_B T}{\sigma h A}\right)\right]
\end{displaymath}](img45.png) | (3) |  
 
 
- Rotation (non-linear molecule)
 
| ![\begin{displaymath}
S^R = \frac{R}{2}\left[3 + \ln \left(\frac{\pi}{\sigma}\left(\frac{k_B T}{hc}\right)^3 \frac{1}{A B C}\right)\right]
\end{displaymath}](img46.png) | (4) |  
 
 
- Vibration
 
|  | (5) |  
 
 
 
- Heat capacity
 gas constant,
 gas constant,  temperature,
 temperature,  pressure,
 pressure,  volume,
 volume,  Avogadro's number,
 Avogadro's number,
 Planck's number,
 Planck's number,  speed of light,
 speed of light,  wave number,
 wave number,  Boltzmann's number,
 Boltzmann's number,
 molecular mass,
 molecular mass,  ,
,  , and
, and  rotational constants,
 rotational constants,  symmetry number.
Only wave numbers which are larger than 10 cm-1
are included.
 symmetry number.
Only wave numbers which are larger than 10 cm-1
are included.
Jörg-Rüdiger Hill Fri Oct 31 14:19:21 CET 2003