US EPA

6590239 

Journal Article 

Calculation of the electronic structure of tetrahedral carbon, silicon, and germanium halides using the Xalpha scattered-wave method 

Onopko, DE; Titov, SA 

1979 

1 

Theoretical and Experimental Chemistry
ISSN: 0040-5760
EISSN: 1573-935X 

15 

5 

436-439 

INSPEC:1593410 

A large number of experimental and theoretical works have been devoted to investigating and interpreting the electronic spectra of group IV element halides of the type AB4 (A=C, Si or Ge; B=F, Cl or Br). Nevertheless, there are no works in which a single method has been used to perform calculations on several compounds of this type. The object of the investigation has been to perform such calculations. The calculations were performed using the Xalpha scattered-wave (SW) method, which is a nonempirical MO method. The authors examine the electronic structure of fluorides AF4 and bromides ABr4. They calculated the ground states of the ABr4 molecules and also the ionization potentials (bond energies) for the valence orbitals using Slater's transitions state. For each molecule they considered one transition state corresponding to the removal of an electron from the highest filled 1t1 level. The one-electron energies epsiloni and the corresponding fractions of the orbital charge within the central (qC) and ligand (qL) atomic spheres (in % of electronic charge) are given for the valence orbitals belonging to the ground state. The charge in the outer region is very small (~1%) for all orbitals, so it can be assumed that the portion of the orbital charge located in the interatomic space is 1-qC-qL. All the indicated valence levels are completely filled.