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• W2082003655 abstract "Ab initio calculations of low-lying electronic states of CrH are presented, including potential energies, dipole and transition dipole moment (TDM) functions, and radiative lifetimes for X 6Σ+, A 6Σ+, 3 6Σ+, 1 6Π, 2 6Π, 3 6Π, and Δ6. Calculation of dynamic correlation effects was performed using the multistate complete active space second-order perturbation method, based on state-averaged complete active space self-consistent-field reference wave functions obtained with seven active electrons in an active space of 16 molecular orbitals. A relativistic atomic natural orbital-type basis set from the MOLCAS library was used for Cr. Good agreement is found between the current calculations and experiment for the lowest two Σ6 + states, the only states for which spectroscopic data are available. Potential curves for the 3 6Σ+ and 2 6Π states are complicated by avoided crossings with higher states of the same symmetry, thus resulting in double-well structures for these two states. The measured bandhead T0=27 181 cm−1, previously assigned to a Π6←X 6Σ+ transition, is close to our value of T0=28 434 cm−1 for the 2 6Π state. We tentatively assign the ultraviolet band found experimentally at 30 386 cm−1 to the 3 6Π←X 6Σ+ transition for which the computed value is 29 660 cm−1. The A 6Σ+←X 6Σ+ TDM and A 6Σ+ lifetimes are found to be in reasonable agreement with previous calculations." @default.
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• W2082003655 date "2004-10-26" @default.
• W2082003655 modified "2023-10-18" @default.
• W2082003655 title "A theoretical study of the excited states of CrH: Potential energies, transition moments, and lifetimes" @default.
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• W2082003655 doi "https://doi.org/10.1063/1.1794631" @default.
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