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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]
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页数:11
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