| Abstract: | 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.Received: 28 March 2003, Published online: 12 August 2003PACS: 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 |
