Abstract
Geometry optimization and harmonic vibrational frequency calculations were performed on the X ˜ 2 A ″ states of CH 3OO/CD 3OO and X ˜ 1 A ′ states of CH 3OO −/CD 3OO − at the B3LYP, QCISD and CCSD levels. The electron affinity energies of CH 3OO/CD 3OO were calculated at various theory levels. Franck–Condon analyses and spectral simulations were carried out on the X ˜ 2 A ″ - X ˜ 1 A ′ photodetachment processes. The spectral simulations of vibrational structures based on the computed Franck–Condon factors are in agreement with the observed spectra.
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