| Abstract
| - The electronic spectra of chloroformic acid ClCOOH and formic acid HCOOH are computed in large-scalemultireference configuration interaction (MRD-CI) calculations. The computed spectrum of formic acid is inreasonable agreement with prior calculations and experimental data. The first electronic transition of ClCOOHis computed at 6.41 eV (193.4 nm), about 0.5 eV higher than in HCOOH. Together with five strong transitionscalculated at 7.66 eV (161.9 nm; 2A‘ ← X1A‘), 8.36 eV (148.3 nm; 31A‘ ← X1A‘), 8.49 eV (146.0 nm; 41A‘← X1A‘), 9.00 eV (137.8 nm; 51A‘ ← X1A‘), and 9.44 eV (131.3 nm; 71A‘ ← X1A‘), this can serve as aguideline for experimental search of ClCOOH.
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