A new method is presented to calculate binding energies and eigenfunctions for molecules, using the relativistic Dirac hamiltonian. A numerical basis set of four component wavefunctions is obtained from atom-like Dirac-Slater wavefunctions. A discrete variational method has been developed and applied to the linear XeF2 molecule.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry