Dissociative electron attachment in C2H via electronic resonances. (17th November 2021)

• Record Type: Journal Article
• Authors: Gulania, Sahil; Krylov, Anna I.
• Is Part Of: Molecular physics. Volume 119:Number 21/22(2021)
• Publication Date: 2021-11-17
• Subjects: Electronic resonance -- EOM-CCSD -- Plasma physics -- Non-Hermitian quantum mechanics -- Dissociative electron attachment; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2021.1979262
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : Investigation of microwave-activated CH 4 /H 2 plasma used in chemical vapour deposition of diamond revealed the presence of electronically excited C 2 − ∗ (B 2 Σ u + ). Using high-level electronic structure methods, we investigate electronic structure of C 2 H − and suggest possible routes for the formation of C 2 − in the ground (X 2 Σ g + ) and excited (B 2 Σ 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 C 2 H −, including the state that may lead to C 2 − ∗ (B 2 Σ u + ). GRAPHICAL ABSTRACT: UF0001