Relativistic Scattered-Wave Theory II. Normalization and Symmetrization
American Institute of Physics Publishing
Formalisms for normalization and symmetrization of one‐electron Dirac scattered‐wave wavefunctions are presented. The normalization integral consists of one‐dimensional radial integrals for the spherical regions and an analytic expression for the intersphere region. Symmetrization drastically reduces the size of the secular matrix to be solved. Examples for planar Pb2Se2 and tetrahedral Pd4 are discussed.
C.Y. Yang, “Relativistic Scattered-Wave Theory II. Normalization and Symmetrization,” Journal of Chemical Physics 68, 2626-2629 (1978).