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Theoretica chimica acta

, Volume 53, Issue 4, pp 327–335 | Cite as

Calculation of harmonic force constants, vibrational frequencies and integrated intensities of some organic molecules using the MINDO—Forces method

  • Abdul -Latif K. Al-Jiburi
  • Kisma H. Al-Niami
  • Muthana Shanshal
Original Investigations

Abstract

The harmonic force constants, vibrational frequencies and integrated intensity ratios of CH2, H2O, CH2O, C2H2, CO2, HCN, CH3, CH4, and C2H4 have been calculated using the MINDO—FORCES program and the Pulay method for the calculation of the molecular force constants. The results obtained are in general quite satisfactory when compared with available literature values. The results are, however, not as satisfactory in case of molecules containing heteroatoms, due to the neglect of some dipolar repulsion integrals for the heteroatoms by the MINDO/3 method. Calculated integrated intensities for CH3 and C2H4 agree well with experimental results. The calculated integrated intensities for other molecules are obtained for the first time and no comparison with published data is therefore possible.

Key words

Organic molecules small ∼ harmonic force constants and vibrational frequencies of 

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Copyright information

© Springer-Verlag 1979

Authors and Affiliations

  • Abdul -Latif K. Al-Jiburi
    • 1
  • Kisma H. Al-Niami
    • 1
  • Muthana Shanshal
    • 1
  1. 1.Department of Chemistry, College of ScienceUniversity of BaghdadAdhamiya, BaghdadIraq

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