Electron impact ionization cross section studies of C2Fx (x=1-6) and C3Fx (x=1-8) fluorocarbon species

被引:30
作者
Gupta, Dhanoj [1 ]
Choi, Heechol [1 ]
Song, Mi-Young [1 ]
Karwasz, Grzegorz P. [2 ]
Yoon, Jung-Sik [1 ]
机构
[1] Natl Fus Res Inst, Plasma Technol Res Ctr, 37 Dongjangsan Ro, Gunsan 54004, Jeollabuk Do, South Korea
[2] Univ Nicolaus Copernicus, Inst Phys, Grudziadzka 5-7, PL-87100 Torun, Poland
关键词
PHOTOELECTRON-SPECTRA; POLARIZABILITY VOLUMES; POLYATOMIC-MOLECULES; POTENTIALS; SCATTERING; RADICALS; CF2;
D O I
10.1140/epjd/e2017-70769-6
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The total ionization cross section for C2Fx (x = 1-6) and C3Fx (x = 1-8) fluorocarbon species are studied with the Binary-Encounter Bethe (BEB) model using various orbital parameters calculated from restricted/unrestricted Hartree-Fock (RHF/UHF) and Density Functional Theory (DFT). All the targets were optimized for their minimal structures and energies with several ab-initio methods with the aug-cc-pVTZ basis set. Among them, the present results with RHF/UHF orbital energies showed good agreement with the experimental results for stable targets C2F6, C2F4, C3F6 and C3F8. The results with the DFT (omega B97X/omega B97X-D) showed a reasonable agreement with the recent calculation of Bull et al. [J. N. Bull, M. Bart, C. Vallance, P. W. Harland, Phys. Rev. A 88, 062710 (2013)] for C2F6, C3F6 and C3F8 targets. The ionization cross section for C2F, C2F2, C2F3, C3F, C3F2, C3F3, C3F4, C3F5 and C3F7 were computed for the first time in the present study. We have also computed the vertical ionization potentials and polarizability for all the targets and compared them with other experimental and theoretical values. A good agreement is found between the present and the previous results. The calculated polarizability in turn is used to study the correlation with maximum ionization cross section and in general a good correlation is found among them, confirming the consistency and reliability of the present data. The cross section data reported in this article are very important for plasma modeling especially related to fluorocarbon plasmas.
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页数:10
相关论文
共 62 条
[1]   Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].
Adamo, C ;
Barone, V .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170
[2]   Electron-impact total ionization cross sections of silicon and germanium hydrides [J].
Ali, MA ;
Kim, YK ;
Hwang, W ;
Weinberger, NM ;
Rudd, ME .
JOURNAL OF CHEMICAL PHYSICS, 1997, 106 (23) :9602-9608
[3]  
[Anonymous], COMMENTS AT MOL PHYS
[4]  
[Anonymous], J CHEM SOC DA
[5]  
[Anonymous], 3 CZ C EL VAC TRANS
[6]   Total and ionization cross sections of electron scattering by fluorocarbons [J].
Antony, BK ;
Joshipura, KN ;
Mason, NJ .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2005, 38 (03) :189-205
[7]   Absolute total electron impact ionization cross-sections for perfluorinated hydrocarbons and small halocarbons [J].
Bart, M ;
Harland, PW ;
Hudson, JE ;
Vallance, C .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (05) :800-806
[8]   Absolute total and partial electron ionization cross sections of C2F6 [J].
Basner, R ;
Schmidt, M ;
Denisov, E ;
Lopata, P ;
Becker, K ;
Deutsch, H .
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2002, 214 (03) :365-374
[9]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[10]   Plasma-chemical reactions: low pressure acetylene plasmas [J].
Benedikt, J. .
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2010, 43 (04)