Relativistically parametrized extended‐Hückel calculations. II. Orbital energies of group‐IV tetrahalides and tetramethyls
- 1 August 1980
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 18 (2) , 347-355
- https://doi.org/10.1002/qua.560180203
Abstract
Relativistically parametrized extended‐Hückel (REX) calculations are reported for MX4 (M = Ti, Zr, Hf, C, Si, Ge, Sn, Pb; X = Cl, Br, I) and for M(CH3)4 (M = Ti, C, Si, Ge, Sn, Pb). Satisfactory agreement is obtained with experiment and with earlier assignments both for the energy levels and for their relativistic splittings. This encourages the use of REX for assigning PES spectra. Double‐ζ radial functions (REX and EHT) are given for Cl, Br, and I.Keywords
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