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.

引用

页数：8

共 46 条

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