Iterative solution of the one-electron Dirac equation based on the Bloch equation of the `direct perturbation theory'

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• 作者：Rutkowski ; Andrzej
• 刊名：Chemical Physics Letters
• 出版年：1999
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：July 2, 1999
• 卷：307
• 期：3-4
• 页码：259-264
• 文件大小：79.1 K

摘要

The one-electron Dirac equation is solved in an iterative manner starting with the solution of the Schrödinger equation. The method is based on `direct perturbation theory' for relativistic effects generalized to the case of a set of near-degenerate strongly interacting states. Relativistic energies are obtained by solving a Schrödinger-like equation within a non-relativistic model space. The effective hermitian Hamiltonian and symmetric metric operator are expressed with the help of a Møller waveoperator Ω, which generates the complete four-component Dirac wavefunction from the non-relativistic two-component one. The corresponding Bloch equation is solved to infinite order by iteration in a basis of atom-centered Gaussian-type functions for the ground state of hydrogen-like ion Eka Pt¹⁰⁹⁺ and for a few states of the heavy quasi-molecule Th¹⁷⁹⁺₂.