Multi-reference protocol for (auto)ionization spectra: Application to molecules

被引:23
作者
Grell, Gilbert [1 ]
Bokarev, Sergey I. [1 ]
机构
[1] Univ Rostock, Inst Phys, Albert Einstein Str 23-24, D-18059 Rostock, Germany
关键词
AUGER TRANSITION RATES; AB-INITIO CALCULATION; GAUSSIAN-BASIS SETS; PHOTOELECTRON-SPECTRA; CONFIGURATION-INTERACTION; ELECTRON SPECTRA; CROSS-SECTIONS; EXCITED-STATES; DECAY SPECTRUM; WAVE-FUNCTIONS;
D O I
10.1063/1.5142251
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present the application of the spherically averaged continuum model to the evaluation of molecular photoelectron and resonant Auger electron spectra. In this model, the continuum wave function is obtained in a numerically efficient way by solving the radial Schrodinger equation with a spherically averaged molecular potential. Different approximations to the Auger transition matrix element and, in particular, the one-center approximation are thoroughly tested against experimental data for the CH4, O-2, NO2, and pyrimidine molecules. In general, this approach appears to estimate the shape of the photoelectron and autoionization spectra as well as the total Auger decay rates with reasonable accuracy, allowing for the interpretation of experimental results. Published under license by AIP Publishing.
引用
收藏
页数:16
相关论文
共 106 条
  • [1] Aberg T., 1982, Encyclopedia of Physics, V31
  • [2] Aberg T., 1982, ENCY PHYS, V31, P469
  • [3] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS
    ALMLOF, J
    TAYLOR, PR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) : 4070 - 4077
  • [4] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION
    ANDERSSON, K
    MALMQVIST, PA
    ROOS, BO
    SADLEJ, AJ
    WOLINSKI, K
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (14) : 5483 - 5488
  • [5] Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
    Aquilante, Francesco
    Autschbach, Jochen
    Carlson, Rebecca K.
    Chibotaru, Liviu F.
    Delcey, Mickael G.
    De Vico, Luca
    Galvan, Ignacio Fdez
    Ferre, Nicolas
    Frutos, Luis Manuel
    Gagliardi, Laura
    Garavelli, Marco
    Giussani, Angelo
    Hoyer, Chad E.
    Li Manni, Giovanni
    Lischka, Hans
    Ma, Dongxia
    Malmqvist, Per Ake
    Mueller, Thomas
    Nenov, Artur
    Olivucci, Massimo
    Pedersen, Thomas Bondo
    Peng, Daoling
    Plasser, Felix
    Pritchard, Ben
    Reiher, Markus
    Rivalta, Ivan
    Schapiro, Igor
    Segarra-Marti, Javier
    Stenrup, Michael
    Truhlar, Donald G.
    Ungur, Liviu
    Valentini, Alessio
    Vancoillie, Steven
    Veryazov, Valera
    Vysotskiy, Victor P.
    Weingart, Oliver
    Zapata, Felipe
    Lindh, Roland
    [J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 37 (05) : 506 - 541
  • [6] Applications of B-splines in atomic and molecular physics
    Bachau, H
    Cormier, E
    Decleva, P
    Hansen, JE
    Martín, F
    [J]. REPORTS ON PROGRESS IN PHYSICS, 2001, 64 (12) : 1815 - 1943
  • [7] Interaction of molecular nitrogen with free-electron-laser radiation
    Banks, H. I. B.
    Little, D. A.
    Tennyson, J.
    Emmanouilidou, A.
    [J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2017, 19 (30) : 19794 - 19806
  • [8] MOLECULAR PHOTOELECTRON-SPECTROSCOPY AT 132.3 EV - METHANE, FLUORINATED METHANES AND HYDROGEN-FLUORIDE
    BANNA, MS
    SHIRLEY, DA
    [J]. CHEMICAL PHYSICS LETTERS, 1975, 33 (03) : 441 - 446
  • [9] 30.4-NM HE(II) PHOTOELECTRON-SPECTRA OF ORGANIC-MOLECULES .1. HYDROCARBONS
    BIERI, G
    ASBRINK, L
    [J]. JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1980, 20 (1-2) : 149 - 167
  • [10] Theoretical X-ray spectroscopy of transition metal compounds
    Bokarev, Sergey I.
    Kuehn, Oliver
    [J]. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2020, 10 (01)