The routines for the diatomic PF use an internal catalog of 325 diatomic molecules. The ionized molecules are separate entries. The catalog is stored as an IDL structure in catalogue_of_diatomics.sav. The structure has the following tags for every molecule:
Name | Chemical formula, e.g. 'H2', 'CO', 'H2+' |
| Nc | Number of constituents, always 2 for diatomics |
| Nuc | Number of uniq constituents, e.g. 2 for CO, 1 for H2 |
| Constituents | Constituent atoms, e.g. ['H', 'H'], ['C', 'O'] |
| Charge | Charge, e.g. -1, 0, +1 |
| Code | Kurucz's code for molecules, e.g. CO '0608.00' |
| D0 | Dissociation energy in eV |
| Data | List of internally available data sets for this molecule |
| Type | Type of data: pf for partition function, kp for chemical equilibrium constant, eint for internal energy (one entry for each dataset) |
| References | List of ADS references (for each dataset) |
