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

[1] Ab initio calculation of the photoionization cross sections and photoelectron angular distribution parameters of CH4, NH3, H2O and CO
Nikolay M. Novikovskiy
Victor L. Sukhorukov
Anton N. Artemyev
Philipp V. Demekhin
The European Physical Journal D, 2019, 73
[2] Dimers between the hydrides LiH, BeH2, BH3, CH4, NH3, H2O and HF
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MOLECULAR PHYSICS, 2024,
[3] Double differential cross sections for ion impact ionization of ammonia (NH3) and methane (CH4) molecule
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XXX INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC, AND ATOMIC COLLISIONS (ICPEAC2017), 2017, 875
[4] Partial photoionization cross sections of NH4 and H3O Rydberg radicals
Velasco, A. M.
Lavin, C.
Martin, I.
Melin, J.
Ortiz, J. V.
JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (02)
[5] Theoretical partial ionization cross sections by electron impact for production of cations from CH3OH, CO2 and NH3
Kumar, Yogesh
Kumar, Manoj
CHEMICAL PHYSICS LETTERS, 2020, 740
[6] Endohedral complexes of fullerene-like silica molecules with H2O, CH4, and CH3NH2 molecules
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Russian Journal of Physical Chemistry A, 2013, 87 : 1191 - 1193
[7] Herschel/HIFI observations of CO, H2O and NH3 in Monoceros R2
Pilleri, P.
Fuente, A.
Cernicharo, J.
Ossenkopf, V.
Berne, O.
Gerin, M.
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Rizzo, J. R.
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Joblin, C.
Le Bourlot, J.
Le Petit, F.
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ASTRONOMY & ASTROPHYSICS, 2012, 544
[8] Determining the binding mechanism of B12N12(Zn) with CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 gases
Qadir, Karwan Wasman
Mohammadi, Mohsen Doust
Ridha, Noor J.
Abdullah, Hewa Y.
MICROPOROUS AND MESOPOROUS MATERIALS, 2024, 379
[9] Modelling gas adsorption onto Al12(Zn)N12 surfaces: A theoretical study of CH4, CO, CO2, H2O, N2, NH3, NO, NO2, O2, and SO2 interactions
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Mohammadi, Mohsen Doust
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COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2025, 1244
[10] CO, H2O, and CH4 in the dusty atmosphere of a ≲5 Myr-old exoplanet
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MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY, 2023, 525 (04) : 6303 - 6311

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