Topological analysis and Quantum mechanical structure of Ozone
محورهای موضوعی : Journal of Physical & Theoretical ChemistryGholam Hossein Shafiee 1 , Abdolreza Sadjadi 2 , Cina Foroutan Nejad 3
1 - Not-mentioned
2 - Not-mentioned
3 - Not-mentioned
کلید واژه: Quantum theory, Classical model, π Character,
چکیده مقاله :
Topological analysis has been performed on the total electron density of the two forms of Ozonemolecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. While these concepts have been completely discussed usingclassical models the emphasize in this work is based on Quantum Theory of Atoms in Molecules(QTAIM). Because the D3H form has not been observed experimentally a well defined chemicalmodel , i.e., QTAIM should be used to predict the above chemical properties for this species. Thecomparison between the atomic and molecular properties between the two forms has been done.Large π character has been assigned to the bonds in D3H form, classically. This latter concept hasalso been investigate using the ZZ component of atomic quadrupole moments.
