Sunday, 2 February 2014

Diatomic partition functions in IDL

Recently I posted a set of IDL routines for the atomic partition functions (PF) based on various polynomial fits that are available in the literature. Here I do the same for the diatomic molecules.

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:

Chemical formula, e.g. 'H2', 'CO', 'H2+'
NcNumber of constituents, always 2 for diatomics
NucNumber of uniq constituents, e.g. 2 for CO, 1 for H2
ConstituentsConstituent atoms, e.g. ['H', 'H'], ['C', 'O']
ChargeCharge, e.g. -1, 0, +1
CodeKurucz's code for molecules, e.g. CO '0608.00'
D0Dissociation energy in eV
DataList of internally available data sets for this molecule
TypeType of data: pf for partition function, kp for chemical equilibrium constant, eint for internal energy (one entry for each dataset)
ReferencesList of ADS references (for each dataset)