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CNDO / S parameters of C, O, and Si for solid state calculations
Author(s) -
Deák P.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230407
Subject(s) - cndo/2 , transferability , ionization energy , ionization , diamond , chemistry , electronic structure , valence band , parametrization (atmospheric modeling) , computational chemistry , band gap , singlet state , molecule , atomic physics , molecular physics , materials science , physics , quantum mechanics , ion , statistics , mathematics , optoelectronics , organic chemistry , logit , excited state , radiative transfer
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.