Molecular properties of selected diatomic molecules of astrophysical interest

  • S. Midda
  • A. K. DasEmail author


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.


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.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    B.E. Turner, K.W. Chan, S. Green, D.A. Lubowich, Astrophys. J. 398, 114 (1992)CrossRefGoogle Scholar
  2. 2.
    B.E. Turner, Astrophys. J. 468, 694 (1996)CrossRefGoogle Scholar
  3. 3.
    B.E. Turner, Astrophys. J. 495, 804 (1998)CrossRefGoogle Scholar
  4. 4.
    Y.L. Yung, W.B. Demore, Icarus 51, 199 (1982)CrossRefGoogle Scholar
  5. 5.
    A. Dalgarno, Rate Coefficients in Astrochemistry, edited by T.J. Miller, D.A. William (Kluwer, Dordrecht, 1988)Google Scholar
  6. 6.
    G.P. Brasseur, S. Solomon, Aeronomy of middle atmosphere (Reidel, Dordrecht, 1986)Google Scholar
  7. 7.
    D.A. Neufeld, A. Dalgarno, Astrophys. J. 340, 869 (1984)CrossRefGoogle Scholar
  8. 8.
    F.C. Rowland, M.J. Molina, Rev. Geophys. Space Phys. 13, 1 (1975)Google Scholar
  9. 9.
    G. Herzberg, Molecular Spectra and Molecular Structure: Spectra of Diatomic Molecules (D. Von Nostrand Co., New York, 1950), Vol. 1Google Scholar
  10. 10.
    K.P. Huber, G. Herzberg, Constants of Diatomic Molecules (D. Von Nostrand, Reinhold, New York, 1979)Google Scholar
  11. 11.
    A.G. Maki, F.G. Lovas, W.B. Olson, J. Mol. Spectros. 92, 410 (1982)Google Scholar
  12. 12.
    M.T. Duignan, J.W. Hudgens, J. Chem. Phys. 82, 4426 (1985)CrossRefGoogle Scholar
  13. 13.
    R.W. Field, T.H. Bergman, J. Chem. Phys. 54, 2936 (1971)Google Scholar
  14. 14.
    M.K. Gilles, M.L. Polar, W.C. Lineberger, J. Chem. Phys. 96, 8012 (1992)CrossRefGoogle Scholar
  15. 15.
    J.M.L. Martin, J. Chem. Phys. 108, 2791 (1998)CrossRefGoogle Scholar
  16. 16.
    L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys. 94, 7221 (1991)CrossRefGoogle Scholar
  17. 17.
    A.D. Becke, J. Chem. Phys. 98, 5648 (1993)CrossRefGoogle Scholar
  18. 18.
    P.J. Stephens, F.J. Devlin, C.F. Chabalowske, M. Frisch, J. Chem. Phys. 98, 11623 (1994)Google Scholar
  19. 19.
    J.C. Slater, Quantum Theory of Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4Google Scholar
  20. 20.
    A.D. Becke, Phys. Rev. A 38, 3098 (1988)CrossRefGoogle Scholar
  21. 21.
    S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)Google Scholar
  22. 22.
    J.P. Perdew, Phys. Rev. B 33, 8822 (1980)CrossRefGoogle Scholar
  23. 23.
    C. Lee, W. Yung, R.G. Parr, Phys. Rev. B 37, 785 (1988)CrossRefGoogle Scholar
  24. 24.
    C.W. Bauschlicher, H. Partridge, J. Chem. Phys. 103, 1788 (1995)CrossRefGoogle Scholar
  25. 25.
    J.B. Foresman, M.J. Frisch, Exploring Chemistry with electronic structure methods (Gaussian Inc., Pittsburgh, 1996)Google Scholar
  26. 26.
    S.E. Boesch, A.K. Grafton, R.A. Wheeler, J. Phys. Chem. 100, 10083 (1996)CrossRefGoogle Scholar
  27. 27.
    S.E. Boesch, R.A. Wheeler, J. Phys. Chem. A 101, 8351 (1997) and references thereinCrossRefGoogle Scholar
  28. 28.
    M.J. Frisch , Gaussian 98 (Gaussian Inc, Pittsburgh, 1998)Google Scholar
  29. 29.
    M.J. Frisch, J.A. Pople, J.S. Binkley, J. Chem. Phys. 80, 3265 (1984)CrossRefGoogle Scholar
  30. 30.
    T. Clark, J. Chandrasekhar, W. Spitznagel, P.V.R. Schleyer, J. Comp. Chem. 4, 294 (1983)Google Scholar
  31. 31.
    P.M.W. Gill, B.G. Johnson, J.A. Pople, M.J. Frisch, Chem. Phys. Lett. 197, 499 (1992)CrossRefGoogle Scholar
  32. 32.
    T.H. Dunning, J. Chem. Phys. 90, 1007 (1989)CrossRefGoogle Scholar
  33. 33.
    R.A. Kendall, T.H. Dunning Jr, R.J. Harrison, J. Chem. Phys. 96, 6796 (1992)CrossRefGoogle Scholar
  34. 34.
    D.E. Woon, T.H. Dunning Jr, J. Chem. Phys. 98, 1358 (1993)CrossRefGoogle Scholar
  35. 35.
    R.D. Nelson Jr, D.R. Lide, A.A. Maryott, Selected values of electric dipole moments for molecules in gas phase (NSRDS-NBS 10, U.S. department of Commerce, 1967)Google Scholar
  36. 36.
    G. Clerbaux, R. Colin, J. Mol. Spectros. 165, 334 (1994)CrossRefGoogle Scholar

Copyright information

© Springer-Verlag Berlin/Heidelberg 2003

Authors and Affiliations

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

Personalised recommendations