ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Semiempirical methods used in cluster-type calculations must be applicable for calculating ionization potentials (“valence band”) and electronic transitions (“gap”). CNDO/S seems to be an appropriate choice for this purpose. However, the solids of main interest (as, e.g., diamond and silica) contain saturated bonds for which the original parametrization does not work well. A new set of parameters was determined for C, O, and Si by fitting them to vertical ionization potentials and to singlet electronic transitions of their saturated molecules. The transferability of the parameters were also checked. By these parameters a successful description of the electronic structures of diamond and silica became possible.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230407
