Geometry and Electronic Structure of Carbon Trioxide
1968; American Institute of Physics; Volume: 49; Issue: 9 Linguagem: Inglês
10.1063/1.1670715
ISSN1520-9032
AutoresBenjamin M. Gimarc, T. S. Chou,
Tópico(s)Carbon Dioxide Capture Technologies
ResumoThe extended Hückel form of molecular-orbital theory, developed by Hoffmann, was used to calculate the molecular energy of CO3 in several different assumed geometries in an attempt to find the structure of lowest energy. Energy calculations were also carried out along assumed paths of dissociation of CO3 into CO+O2 and CO2+O fragments. Correlation diagrams showing how energy levels change with bond angle are given and discussed in relation to Walsh's rules for the geometry of AB3 type molecules. Results seem to favor a planar, isosceles triangular (C2υ) geometry for the structure of CO3.
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