Electronic Spectroscopy and Electronic Structure of Diatomic CrC
Journal of Chemical Physics
Optical spectra of jet-cooled diatomic CrC have been recorded in the near infrared region using resonant two-photon ionization spectroscopy combined with mass-selective detection of the resulting ions. Several weak transitions have been observed, along with one relatively strong band near 842 nm. Rotational resolution and analysis of this band confirms that the ground state is of Σ3− symmetry. Ab initio calculations have been performed that demonstrate that the ground state is highly multiconfigurational in nature, with a leading configuration of 1σ22σ21π41δ2 for the ten valence electrons. From the rotational analysis of the 842 nm Σ3−←X Σ3− band, the derived spectroscopic constants of the ground and excited states for C52rC12 are B0″=0.659 97(49), λ0″=6.74(24), γ0″=−0.066(20), T0=11 870.7660(65), B′=0.608 29(39), λ′=7.11(24), and γ′=0.144(17) cm−1. Here and throughout this article, 1σ error limits are reported in parentheses. These rotational constants may be inverted to provide the bond lengths in the ground and excited states, r0″=1.6188(6) Å and r′=1.6861(5) Å, respectively. Ab initio calculations show that the upper state is the third state of Σ3− symmetry.
Brugh, Dale J.; Morse, Michael D.; Kalemos, Apostolos; and Mavridis, Aristides, "Electronic Spectroscopy and Electronic Structure of Diatomic CrC" (2010). Chemistry Faculty Work. 16.
Link Out URL