Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

被引:0
|
作者
Silva, Murilo O. [1 ]
Moreira, Giseli M. [2 ]
Rosado, Jaime [3 ,4 ]
Blanco, Francisco [3 ,4 ]
Garcia, Gustavo [5 ]
Bettega, Marcio H. F. [1 ]
da Costa, Romarly F. [6 ]
机构
[1] Univ Fed Parana, Dept Fis, Caixa Postal 19044, BR-81531980 Curitiba, Parana, Brazil
[2] Univ Estadual Centro Oeste, Dept Fis, BR-85040167 Guarapuava, Parana, Brazil
[3] Univ Complutense Madrid, Dept Estruct Mat Fis Term & Elect, Madrid 28040, Spain
[4] Univ Complutense Madrid, IPARCOS, Madrid 28040, Spain
[5] CSIC, Inst Fis Fundamental, Madrid 28006, Spain
[6] Univ Fed ABC, Ctr Ciencias Nat & Humanas, BR-09210580 Santo Andre, SP, Brazil
关键词
IONIZATION CROSS-SECTIONS;
D O I
10.1039/d3cp04619b
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 report on elastic and electronically inelastic integral and differential cross sections as well as ionization and total cross sections for electron collisions with the pyrazine molecule. The Schwinger multichannel method is applied in calculations carried out according to the minimal orbital basis for single configuration interactions strategy from the 1-channel up to 139-channels close-coupling level of approximation. With these calculations we have obtained integral and differential cross sections as well as excitation functions for elastic electron scattering and, also, integral and differential cross sections for electronic excitation from the ground state to the 3B1u, 3B2u, 3B3u, 1B1u, 1B2u and 1B3u excited states of pyrazine by electron impact. By summing the total ionization cross section obtained by means of the binary-encounter-Bethe model to these elastic and electronically inelastic contributions, we provided an estimate for the total cross section describing the electron-pyrazine interaction process. The independent atom model with the screening-corrected additivity rule plus interference terms method was also used in the present study to determine elastic integral and differential as well as ionization and total cross sections for electron collisions from pyrazine. The present results were, whenever possible, critically compared to the experimental and theoretical data available in the literature. In general, the overall agreement between the present results and the experiment is quite encouraging. We report on elastic and electronically inelastic integral and differential cross sections as well as ionization and total cross sections for electron collisions with the pyrazine molecule.
引用
收藏
页码:7276 / 7286
页数:12
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