Theoretica chimica acta

, Volume 19, Issue 4, pp 390–395 | Cite as

Parameterization in the H2I2 potential surface

  • Fredrick L. Minn
  • Anne B. Hanratty
Relationes

Abstract

Five types of parameters were found effective in producing a reasonable semi-empirical four-electron valence-bond potential-energy surface for the H2I2 system. They were (a) the Slater exponents, (b) hybridization of the I orbital, (c) a space scale factor, (d) the I-core penetration energy, and to a more limited extent (e) the ionization potentials. Insignificant or non-physical changes in the surface resulted from alterations in (a) the integral approximations, (b) values of the electron affinities, and (c) orientation dependence of the p orbitals.

Keywords

Physical Chemistry Inorganic Chemistry Organic Chemistry Ionization Potential Potential Surface 

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References

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Copyright information

© Springer-Verlag 1970

Authors and Affiliations

  • Fredrick L. Minn
    • 1
  • Anne B. Hanratty
    • 1
  1. 1.Department of ChemistryThe George Washington UniversityWashington, D. C.

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