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

✍ Scribed by D.G. Dai; K. Balasubramanian

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 557 KB
• Volume: 161
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.1993.1251

✦ Synopsis

Spectroscopic constants and potential energy curves of 21 electronic states of (\mathrm{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 (\mathrm{Cl}) (SOCI) and multireference (\mathrm{Cl}) including Rydberg states calculations. The ground state of (\mathrm{CrH}) is found to be of ({ }^{6} \Sigma^{+})symmetry with (r_{\mathrm{c}}=1.690 \AA, \omega_{\mathrm{e}}=1592 \mathrm{~cm}^{-1}, D_{\mathrm{e}}=2.11 \mathrm{eV}), and (\mu_{\mathrm{c}}=3.864 \mathrm{D}) at the SOCI level. Several optical transitions for (\mathrm{CrH}) are predicted. Our computations support the reassignment of the state perturbing the (A-X) system to ({ }^{4} \Sigma^{+})suggested by Ram (e l) al. Our computed spectroscopic constants for the (A, X), and a ({ }^{4} \Sigma+) state are in excellent agreement with the experimental values reported by Ram of (a l). ic 1993 Academic Press. Inc.