Single center method: A computational tool for ionization and electronic excitation studies of molecules
Single center method: A computational tool for ionization and electronic excitation studies of molecules
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DOI：
10.1063/1.3526026
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发表时间：
2011-01-14
影响因子：
4.4
通讯作者：
Sukhorukov, V. L.
中科院分区：
文献类型：
--
作者：
Demekhin, Ph V.;Ehresmann, A.;Sukhorukov, V. L.
本文讨论了单中心（SC）方法在计算分子的高度离域离散和部分光电子波连续函数方面的最新进展。本文给出了SC方法的基本方程组，并给出了一种数值求解光电子耦合Hartree-Fock方程组的有效方法。几个说明性的应用程序的方法在双原子分子的光电离和电子激发过程被认为是。因此，我们证明了它的理论研究角分辨分子光电离过程的潜力。(C)2011年美国物理学会。[doi：10.1063/1.3526026]
We discuss the recent progress in the development of the single center (SC) method for computation of highly-delocalized discrete and partial photoelectron wave continuous functions of molecules. Basic equations of the SC method are presented, and an efficient scheme for the numerical solution of a system of coupled Hartree-Fock equations for a photoelectron is described. Several illustrative applications of the method to photoionization and electronic excitation processes in diatomic molecules are considered. Thereby, we demonstrate its potential for theoretically studying angularly resolved molecular photoionization processes. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3526026]