A pseudopotential SCF-MO study of Te

✍ Scribed by Michael J. Rothman; Lawrence S. Bartell; Carl S. Ewig; John R. Van Wazer

• Publisher: John Wiley and Sons
• Year: 1980
• Tongue: English
• Weight: 460 KB
• Volume: 1
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540010108

✦ Synopsis

Abstract

A recently developed ab initio pseudopotential molecular orbital approach was applied to the Te ion, a system outside the practical reach of conventional all‐electron treatments. Computations were carried out with a minimal STO‐4G basis set. Results account reasonably well for the observed optical absorption spectrum and suggest the origin of a hitherto unassigned weak band. Ground‐state properties, which included the structure, force field, and vibrational frequencies, were also investigated. Treated as a free, gas‐phase ion, tetratellurium (II) yielded a bond length 0.05 Å shorter than the experimental value for the ion in a crystal lattice. Placement of static, point‐charge counterions in the Te coordination sphere increased the bond length to a value 0.005 Å longer than derived by experiment. Calculations on neutral, cyclic Te~4~ provided a theoretical single‐bond reference length 0.09 Å longer than that obtained for the ion in a counterion environment. Comparisons between observed and calculated frequencies suggest an assignment of the vibrational spectrum different from the provisional assignment in the literature.