ChemRxiv | 2021
Dissociative Electron Attachment in C2H via Electronic Resonances
Abstract
<div>\n\n \n \n \n \n \n <div>\n <div>\n <div>\n <p>Investigation of microwave-activated CH<sub>4</sub>/H<sub>2 </sub>plasma used in chemical vapor deposition of diamond revealed the presence of electronically excited C<sub>2</sub><sup>-</sup>(B<sup>2</sup>Σ<sub>u</sub><sup>+</sup>). Using high-level electronic structure methods, we investigate electronic structure of C<sub>2</sub>H<sup>-</sup> and suggest possible routes for formation of C<sub>2</sub><sup>-</sup> in the ground (X<sup>2</sup>Σ<sub>g</sub><sup>+</sup>) and excited (B<sup>2</sup>Σ<sub>u</sub><sup>+</sup>) states via electronic resonances. To describe electronically meta-stable states,\nwe employ the equation-of-motion coupled-cluster method augmented by the complex absorbing potential. The resonance wave-functions are analyzed using natural\ntransition orbitals. We identified several resonances in\nC<sub>2</sub>H<sup>-</sup>, including the state that may lead to C<sub>2</sub><sup>-</sup>(B<sup>2</sup>Σ<sub>u</sub><sup>+</sup>). </p><p>\n \n \n </p>\n \n<p></p><p>\n \n \n </p>\n \n<p>\n \n \n </p>\n \n<p>\n \n \n </p>\n \n</div>\n </div>\n </div>\n \n</div>