Topological analysis and Quantum mechanical structure of Ozone

Document Type : Research Paper




Topological analysis has been performed on the total electron density of the two forms of Ozone
molecule,C2V and D3H ,to investigate the nature of chemical bonds ,molecular structure , atomic
charges and electrical properties. While these concepts have been completely discussed using
classical 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 chemical
model , i.e., QTAIM should be used to predict the above chemical properties for this species. The
comparison 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 has
also been investigate using the ZZ component of atomic quadrupole moments.