The electronic spectrum of chloromethanol ClCH₂OH in comparison with isomeric methylhypochlorite CH₃OCl

Abstract

Large-scale multi-reference configuration interaction calculations are employed to differentiate in the electronic spectrum between chloromethanol ClCH₂OH and its isomer methylhypochlorite CH₃OCl by certain fingerprints. The first dipole-allowed transitions of the CH₃OCl spectrum are obtained at 4.13 eV(1¹A″ ← X¹A¹) and 5.50eV (2¹ A′ ← X¹A′). in reasonable agreement with prior calculations (4.24eV and 5.58eV) and in accordance with experimental measurements of 4.02 eV and 5.27 eV. For the yet to be observed spectrum of ClCH₂OH the corresponding transitions are predicted at higher energies of 7.32eV for 1¹A″ ← X¹A′ and 7.95eV for 2¹A′ ← X¹A′ and 7.98eV for 2¹A″ ← X¹A′.