Abstract
Investigation of microwave-activated CH/H
plasma used in chemical vapour deposition of diamond revealed the presence of electronically excited C
(B
). Using high-level electronic structure methods, we investigate electronic structure of C
H
and suggest possible routes for the formation of C
in the ground (X
) and excited (B
) 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
H
, including the state that may lead to C
(B
).
GRAPHICAL ABSTRACT
![](/cms/asset/31a2f2f5-e301-4fce-ab9e-e9af338f7eba/tmph_a_1979262_uf0001_oc.jpg)
Disclosure statement
A.I.K. is the president and a part-owner of Q-Chem, Inc. No potential conflict of interest was reported by S. G.