Electronic states and spectroscopic parameters of the iodocarbyne cation, CI+

Author(s)

de Melo, Gabriel Fernando ; Belinassi, Antonio Ricardo ; Passos, Maiara Oliveira ; Ornellas, Fernando R. ; Alves, Tiago Vinicius

• Document type: Journal article
• Source: Chemical Physics Letters; v. 771, p. 6-pg., 2021-03-22.

Abstract

We present a theoretical characterization of the cation iodocarbyne, CI+, using a correlated theoretical approach (SA-CASSCF/MRCI) to describe a manifold of singlet, triplet, and quintet electronic states. Reliable potential energy curves were constructed for both Lambda+S and relativistic Omega states. Spin-orbit couplings strongly affect the energetic profile of the Lambda+S representation. Spectroscopic parameters were calculated, and effects of corevalence correlation investigated. The transition dipole moment functions for the 1(1) (3)Pi(0+) -> X-1 (1)Sigma(+)(0+) and 1(3) (3)Pi(1) -> X-1 (1)Sigma(0+) states were evaluated and the corresponding radiative lifetimes obtained. Comparisons with other halocarbynes can now help understanding trends in properties in this class of molecules. (AU)

• FAPESP's process: 18/06591-4 - Spectroscopic studies of neutral and ionic diatomic systems and of molecular reactions of dications with molecules and atoms in the gas phase
• Grantee: Fernando Rei Ornellas
• Support Opportunities: Regular Research Grants