Recently Mayer suggested a method for determination of valences of atoms and bond orders between atoms from ab initio wavefunctions. Calculation of these quantities for the different stages of chemical reactions gives reasonable results; e.g., in the transition states of symmetric reactions the order of both the breaking and the making bond is close to 0.5. The sum of these bond orders is also close to unity in all stages of both symmetric and non-symmetric reactions.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry