Estimate of atomization enthalpies in CNDO/2 calculations
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Using the CNDO/2 approximation method, a scheme was proposed for estimating the atomization enthalpies of compounds, which was called the “valence” approximation.
The empirical parameters of K were determined on the basis of a number of simple molecules that belong to different classes of compounds.
A satisfactory agreement of the calculated and experimental atomization enthalpies was obtained for the molecules of nitro compounds as the “valence” approximation.
KeywordsEnthalpy Approximation Method Satisfactory Agreement Empirical Parameter Nitro Compound
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- 1.A. V. Belik, R. Z. Zakharyan, and V. A. Shlyapochnikov, Izv. Akad. Nauk SSSR, Ser. Khim.,1976, 1714.Google Scholar
- 2.J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys.,43, S129 (1965); J. A. Pople and G. A. Segal, J. Chem. Phys.,43, S136 (1965).Google Scholar
- 3.J. M. A. Howell, Stadia Univ. Babes-Bolyai, Ser. Chem.,15, 87 (1970).Google Scholar
- 4.G. W. Stewart, Comm. of ACM,13, 365 (1970).Google Scholar
- 5.H. Fisher and H. Kollmar, Theor. Chim. Acta,16, 163 (1970).Google Scholar
- 6.P. Pulay, J. Mol. Phys.,17, 197 (1969); P. Pulay and F. Török, J. Mol. Phys.,25, 1153 (1973).Google Scholar
- 7.A. V. Belik and V. A. Shlyapochnikov, Izv. Akad. Nauk SSSR, Ser. Khim.,1977, 2798.Google Scholar
- 8.Yu. A. Lebedev, E. A. Miroshnichenko, and Yu. K. Knobel', Thermochemistry of Nitro Compounds [in Russian], “Nauka” (1970); V. I. Pepekin, M. N. Makhov, and Yu. A. Lebedev, Dokl. Akad. Nauk SSSR,232, 852 (1977).Google Scholar
- 9.Handbook of Chemistry [in Russian], Vol. 1, Khimiya (1971); A. J. Gordon and R. A. Ford, Chemist's Companion: A Handbook of Practical Data, Techniques, and References, Wiley-Interscience (1973).Google Scholar
- 10.D. R. Stull et al., Chemical Thermodynamics of Organic Compounds, Wiley-Qiterscience (1969); S. R. Sarner, Propellant Chemistry, Van Nostrand-Reinhold (1966).Google Scholar
- 11.L. V. Gurvich, G. V. Karachevtsev, V. N. Kondrat'ev, Yu. A. Lebedev, V. A. Medvedev, V. K. Potapov, and Yu. S. Khodeev, Rupture Energies of Chemical Bonds. Ionization Potentials and Electron Affinity [in Russian], Nauka (1974).Google Scholar