Theoretical Electronic Transition Probabilities in Diatomic Molecules. III BeH and MgH (A 2Π–X 2Σ+) Systems
- 1 June 1971
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 54 (11), 4597-4605
- https://doi.org/10.1063/1.1674728
Abstract
Electronic dipole‐momentum and dipole‐length transition moment curves obtained from the multiconfiguration (MC) wavefunctions of Chan and Davidson are presented for the BeH and MgH systems. They are used to discuss the correlation correction to the Hartree–Fock (HF) curves previously reported. The MC transition moments and vibrational wavefunctions derived from both the theoretical MC and “experimental” RKR potential‐energy curves for the and states are used to calculate band oscillator strengths. A table of band wavelengths and semitheoretical transition probabilities is presented for each system and the predicted band spectrum is briefly discussed.
Keywords
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