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Molecular properties of selected diatomic molecules of astrophysical interest

  • S. Midda
  • A. K. DasEmail author
Article

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.

Keywords

Experimental Data Bond Length Dipole Moment Ionization Potential Electron Affinity 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin/Heidelberg 2003

Authors and Affiliations

  1. 1.Department of SpectroscopyIndian Association for the Cultivation of scienceJadavpur, KolkataIndia

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