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.
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NASA Predoctoral Fellow, 1966–1969, NSF Predoctoral Fellow, 1969–1970. Taken in part from the Ph. D. thesis of ABH, 1970.
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Minn, F.L., Hanratty, A.B. Parameterization in the H2I2 potential surface. Theoret. Chim. Acta 19, 390–395 (1970). https://doi.org/10.1007/BF00527702
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DOI: https://doi.org/10.1007/BF00527702