Analytically solving the relativistic Dirac-Coulomb equation for atoms and molecules.
A method of solving the Schrödinger equation in an analytically expanded form reported previously is extended to the relativistic case and a general method of exactly solving the Dirac-Coulomb equation has been proposed for atoms and molecules. Some problems characteristic of the relativistic case are discussed. Test applications to the hydrogen-like, helium-like atoms are satisfactory, implying a high potentiality of the proposed method also for the relativistic case.
Nakatsuji
Hiroshi
H
Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyo-ku, Kyoto 615-8510, Japan.
Nakashima
Hiroyuki
H