Molecular properties of selected diatomic molecules of astrophysical interest
Department of Spectroscopy, Indian Association for the Cultivation of science, Jadavpur,
Kolkata 700 032, India
Corresponding author: a firstname.lastname@example.org
Published online: 12 August 2003
Molecular properties such as bond length, dipole moment, harmonic frequency, IR intensity, atomization energy, electron affinity and ionization potential of the selected diatomic molecules of astrophysical interest have been studied using hybrid density functional HF/DF B3LYP method. The consistency and convergence of the results have been tested with four basis sets from 6-311++G (2df, 2pd) to aug-cc-pVTZ with improved size and quality. Most of the results for dipole moment, harmonic frequency, IR intensity, electron affinity and ionization potential are new. The reported results agree well with theoretical and experimental data wherever available.
PACS: 31.15.Ew – Density-functional theory / 33.15.Ry – Ionization potentials, electron affinities, molecular core binding energy / 33.15.Dj – Interatomic distances and angles / 33.15.Fm – Bond strengths, dissociation energies
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003