Spectroscopic properties and potential energy curves for 21 electronic states of CrH

Journal Article · Fri Oct 01 04:00:00 EDT 1993 · Journal of Molecular Spectroscopy; (United States)

DOI:https://doi.org/10.1006/jmsp.1993.1089· OSTI ID:5800187

Dai, D; Balasubramanian, K ^[1]

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1. Arizona State Univ., Tempe, AZ (United States)

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 [sup 6][summation][sup +] symmetry with r[sub e] = 1.690 [angstrom], [omega][sub e] = 1592 cm[sup [minus]1], D[sub e] = 2.11 eV, and [mu][sub e] = 3.864 D at the SOCI level. Several optical transitions for CrH are predicted. The computations support the reassignment of the state perturbing the A-X system to [sup 4][summation][sup +] suggested by Ram et al. The computed spectroscopic constants for the A, X, and a [sup 4][summation][sup +] state are in excellent agreement with the experimental values reported by Ram et al.

• DOE Contract Number: FG02-86ER13558
• OSTI ID: 5800187
• Journal Information: Journal of Molecular Spectroscopy; (United States), Journal Name: Journal of Molecular Spectroscopy; (United States) Vol. 161:2; ISSN JMOSA3; ISSN 0022-2852
• Country of Publication: United States
• Language: English

Related Subjects

664200* -- Spectra of Atoms & Molecules & their Interactions with Photons-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
CHROMIUM COMPOUNDS
CHROMIUM HYDRIDES
CONFIGURATION INTERACTION
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
HYDRIDES
HYDROGEN COMPOUNDS
POTENTIAL ENERGY
SELF-CONSISTENT FIELD
SPECTROSCOPY
TRANSITION ELEMENT COMPOUNDS