Dissociative electron attachment in C2H via electronic resonances

被引:2
作者
Gulania, Sahil [1 ]
Krylov, Anna, I [1 ]
机构
[1] Univ Southern Calif, Dept Chem, Los Angeles, CA 90089 USA
关键词
Electronic resonance; EOM-CCSD; Plasma physics; Non-Hermitian quantum mechanics; Dissociative electron attachment; COUPLED-CLUSTER METHOD; QUANTUM-CHEMISTRY; OPEN-SHELL; ASTRONOMICAL DETECTION; PHOTOELECTRON-SPECTRA; EXCITATION-ENERGIES; BASIS-SETS; STATE; IDENTIFICATION; WIDTHS;
D O I
10.1080/00268976.2021.1979262
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
Investigation of microwave-activated CH4/H-2 plasma used in chemical vapour deposition of diamond revealed the presence of electronically excited C-2(-)* (B-2 Sigma(+)(u)). Using high-level electronic structure methods, we investigate electronic structure of C2H- and suggest possible routes for the formation of C-2(-) in the ground (X-2 Sigma(+)(g)) and excited (B-2 Sigma(+)(u)) states via electronic resonances. To describe electronically metastable states, we employ the equation-of-motion coupled-cluster method augmented by the complex absorbing potential. The resonance wavefunctions are analysed using natural transition orbitals. We identified several resonances in C2H-, including the state that may lead to C-2(-)* (B-2 Sigma(+)(u)). [GRAPHICS]
引用
收藏
页数:11
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