Open AccessDeuterated hydrogen chemistry: partition functions, equilibrium constants and transition intensities for the H + 3 system
Author(s) -
Ramanlal Jayesh,
Tennyson Jonathan
Publication year - 2004
Publication title -
monthly notices of the royal astronomical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.058
H-Index - 383
eISSN - 1365-2966
pISSN - 0035-8711
DOI - 10.1111/j.1365-2966.2004.08178.x
Subject(s) - isotopomers , physics , deuterium , ab initio , equilibrium constant , ab initio quantum chemistry methods , hydrogen , dipole , kinetic isotope effect , atomic physics , thermodynamics , partition function (quantum field theory) , chemistry , spectral line , quantum mechanics , molecule
H + 3 and the deuterated isotopomers are thought to play an important role in interstellar chemistry. The partition functions of H + 3 , D 2 H + and D + 3 are calculated to a temperature of 800 K by explicitly summing the ab initio determined rotation–vibration energy levels of the respective species. These partition functions are used to calculate the equilibrium constants for nine important reactions in the interstellar medium involving H + 3 and its deuterated isotopomers. These equilibrium constants are compared with previously determined experimental and theoretical values. The Einstein A coefficients for the strongest dipole transitions are also calculated.