Symmetry-adapted HAM/3 method and its application to some symmetric molecules

Symmetry-adapted HAM/3 method and its application to some symmetric molecules

Blog Article

The semiempirical HAM/3 method developed by Lindholm and Barista Towel coworkers about two decades ago has been known to have a deficiency that splits energies for the degenerate energy states.We have recently proposed a group-theoretical approach to remedy the internally broken symmetry of the HAM/3 Hamiltonians.In this paper, we Toy Playsets present some results of its application to various small molecules with symmetry Td, C3v, and D3h.The proposed scheme gives correct degeneracy for these molecules.