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Modified scheme for calculation of atomization enthalpies of molecules within the framework of the MINDO/3 method

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Bulletin of the Academy of Sciences of the USSR, Division of chemical science Aims and scope

Conclusions

A modified scheme was proposed for calculating the atomization emthalpies of molecules within the framework of the MINDO/3 method without optimization of the geometric parameters.

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Literature cited

  1. R. C. Bingham, M. J. S. Dewar, and D. H. Lo, J. Am. Chem. Soc.,97, 1285, 1294, 1302, 1307, 1311 (1975).

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  2. K. Rudenberg, Physical Nature of the Chemical Bond [Russian translation], Mir, Moscow (1964).

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Authors and Affiliations

  1. N. D. Zelinskii Institute of Organic Chemistry, Academy of Sciences of the USSR, Moscow

    V. A. Shlyapochnikov, K. I. Rezchikova, V. N. Solkan & S. V. Zakharkinskaya

Authors
  1. V. A. Shlyapochnikov
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  2. K. I. Rezchikova
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  3. V. N. Solkan
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  4. S. V. Zakharkinskaya
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Additional information

Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 10, pp. 2399–2401, October, 1982.

The authors thank V. I. Faustov for supplying the program used to make the calculations by the MINDO/3 method.

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Shlyapochnikov, V.A., Rezchikova, K.I., Solkan, V.N. et al. Modified scheme for calculation of atomization enthalpies of molecules within the framework of the MINDO/3 method. Russ Chem Bull 31, 2115–2116 (1982). https://doi.org/10.1007/BF00950670

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  • DOI: https://doi.org/10.1007/BF00950670

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