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
收藏
页数：8
相关论文
共 46 条
  • [31] Density functional calculations of efficient H2 separation from impurity gases (H2, N2, H2O, CO, Cl2, and CH4) via bilayer g-C3N4 membrane
    Guo, Yuan
    Tang, Chunmei
    Wang, Xinbo
    Wang, Cheng
    Fu, Ling
    CHINESE PHYSICS B, 2019, 28 (04)
  • [32] Cooperativity between Intermolecular Hydrogen and Carbon Bonds in ZY<middle dot><middle dot><middle dot>CH3CN/CH3NC<middle dot><middle dot><middle dot>HX Trimers (ZY = H2O, H2S, HF, HCl, HBr, NH3, and H2CO; HX = HF, HCl, and HBr)
    Gupta, Riya
    Singha, Sujan
    Mani, Devendra
    JOURNAL OF PHYSICAL CHEMISTRY A, 2024, 128 (23) : 4605 - 4622
  • [33] Hydration of selenolate moiety: Ab initio investigation of properties of O-HMIDLINE HORIZONTAL ELLIPSISSe(-) hydrogen bonds in CH3Se(-)MIDLINE HORIZONTAL ELLIPSIS(H2O)n clusters
    Karpov, Valerii V.
    Puzyk, Aleksandra M.
    Tolstoy, Peter M.
    Tupikina, Elena Yu
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2021, 42 (28) : 2014 - 2023
  • [34] Scanned-wavelength-modulation-spectroscopy sensor for CO, CO2, CH4 and H2O in a high-pressure engineering-scale transport-reactor coal gasifier
    Sur, Ritobrata
    Sun, Kai
    Jeffries, Jay B.
    Socha, John G.
    Hanson, Ronald K.
    FUEL, 2015, 150 : 102 - 111
  • [35] SOLID-PHASES FROM THE LIQUID-SYSTEM H2N(CH2)2NH2-CDBR2-HBR-H2O - AN X-RAY AND BR-79,BR-81-NQR STUDY OF (H3N(CH2)2NH3)CDBR4, (H3N(CH2)2NH3) (CDBR3)2. H2O, AND (H3N(CH2)2NH3)2CDBR6
    KRISHNAN, VG
    DOU, SQ
    PAULUS, H
    WEISS, A
    BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1991, 95 (10): : 1256 - 1264
  • [36] Insights into the role of SO2 and H2O on the surface characteristics and de-N2O efficiency of Pd/Al2O3 catalysts during N2O decomposition in the presence of CH4 and O2 excess
    Konsolakis, M.
    Yentekakis, I. V.
    Pekridis, G.
    Kaklidis, N.
    Psarras, A. C.
    Marnellos, G. E.
    APPLIED CATALYSIS B-ENVIRONMENTAL, 2013, 138 : 191 - 198
  • [37] Atmospheric vertical profiles of O3, N2O, CH4, CCl2F2, and H2O retrieved from external-cavity quantum-cascade laser heterodyne radiometer measurements
    Tsai, Tracy R.
    Rose, Rebecca A.
    Weidmann, Damien
    Wysocki, Gerard
    APPLIED OPTICS, 2012, 51 (36) : 8779 - 8792
  • [38] DFT(B3LYP/LanL2DZ), non-linear optical and electrical studies of a new hybrid compound: [C6H10(NH3)2]CoCl4•H2O
    Tounsi, Amal
    Hamdi, Besma
    Zouari, Ridha
    Ben Salah, Abdelhamid
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2016, 84 : 384 - 394
  • [39] DFT study on the adsorption and sensing properties of dissolved gases (H2, CO and CH4) in transformer oil on PdO-doped In2O3 (110) surfaces
    He, Tao
    Liu, Hongcheng
    Zhang, Jing
    Yang, Yuepeng
    Hu, Yujuan
    Zhang, Ying
    Hu, Kelin
    CHEMICAL PHYSICS LETTERS, 2023, 832
  • [40] An Ion-Exchangeable MOF with Reversible Dehydration and Dynamic Structural Behavior (NH4)2[Zn2(O3PCH2CH2COO)2]5 H2O (BIRM-1)
    Zhao, Chao
    Male, Louise
    Chen, Tzu-Yu
    Barker, Joseph A.
    Shannon, Ian J.
    Anderson, Paul A.
    CHEMISTRY-A EUROPEAN JOURNAL, 2019, 25 (61) : 13865 - 13868
12345