Ab initio calculation of the photoionization cross sections and photoelectron angular distribution parameters of CH4, NH3, H2O and CO

被引：8
|
作者：
Novikovskiy, Nikolay M. [1 ]
Sukhorukov, Victor L. [1 ,2 ,3 ]
Artemyev, Anton N. [2 ,3 ]
Demekhin, Philipp V. [2 ,3 ]
机构：
[1] Southern Fed Univ, Inst Phys, Rostov Na Donu 344090, Russia
[2] Univ Kassel, Inst Phys, D-34132 Kassel, Germany
[3] Univ Kassel, CINSaT, D-34132 Kassel, Germany
来源：
EUROPEAN PHYSICAL JOURNAL D | 2019年 / 73卷 / 04期
基金：
俄罗斯基础研究基金会;
关键词：
Topical issue; ONE-CENTER EXPANSION; PARTIAL OSCILLATOR-STRENGTHS; RANDOM-PHASE-APPROXIMATION; IONIZATION; MOLECULES; N-2; FRAGMENTATION; ATOMS; PHOTOABSORPTION; SPECTROSCOPY;
D O I：
10.1140/epjd/e2019-90628-8
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
Photoionization cross sections sigma(n gamma) (omega) and photoelectron angular distribution parameters beta(n gamma) (omega) are systematically computed for the closed-shell molecules CH4, NH3, H2O and CO. Calculations are performed by the single center (SC) method based on the numerical integration of the coupled Hartree-Fock equations for a photoelectron in continuum. In the cases of the core n gamma(1s) and valence n gamma(2p) molecular orbitals, a good overall agreement between the present theory and experiment available in the literature is obtained. For the subvalence n gamma(2s) molecular orbitals, agreement between the theory and available experiment is satisfactory, which can be attributed to an impact of many-electron correlations neglected in the present calculations.
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页数：8
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