Relativistically parametrized extended-Hückel calculations. II. Orbital energies of group-IV tetrahalides and tetramethyls

✍ Scribed by L. L. Lohr Jr.; M. Hotokka; P. Pyykkö

• Book ID: 104579911
• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 344 KB
• Volume: 18
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560180203

✦ Synopsis

Abstract

Relativistically parametrized extended‐Hückel (REX) calculations are reported for MX~4~ (M = Ti, Zr, Hf, C, Si, Ge, Sn, Pb; X = Cl, Br, I) and for M(CH~3~)~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.