Title

Electronic Spectroscopy and Electronic Structure of Diatomic CrC

Document Type

Article

Publication Date

2010

Publication Title

Journal of Chemical Physics

Volume Number

133

Issue Number

3

DOI

10.1063/1.3456178

Abstract

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.

ISSN

0021-9606

Link Out URL

https://doi.org/10.1063/1.3456178

Share

COinS