Spectroscopic Properties and Potential Energy Curves for 21 Electronic States of CrH

Abstract

Spectroscopic constants and potential energy curves of 21 electronic states of CrH are obtained using the all-electron complete active space multiconfiguration self-consistent field (CASMCSCF) followed by first-order configuration interaction (FOCI) and full second-order CI (SOCI) and multireference CI including Rydberg states calculations. The ground state of CrH is found to be of 6Σ+ symmetry with re = 1.690 Å, ωe = 1592 cm−1, De = 2.11 eV, and μe = 3.864 D at the SOCI level. Several optical transitions for CrH are predicted. Our computations support the reassignment of the state perturbing the A-X system to 4Σ+ suggested by Ram et al. Our computed spectroscopic constants for the A, X, and a 4Σ+ state are in excellent agreement with the experimental values reported by Ram et al.