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Chemical Physics Letters, Vol.361, No.1-2, 1-7, 2002
The electronic spectrum of trichloromethanol Cl3COH: an ab initio study
The electronic spectrum of trichloromethanol Cl3COH is predicted by multi-reference configuration interaction calculations up to 8.5 eV. The first dipole-allowed transitions are calculated at 6.8 eV (1(1)A(n) <-- X(1)A') and 7.1 eV (2(1)A(n) <-- X(1)A') followed by two transitions at 7.2 eV (2(1)A' <-- X(1)A') and 7.7 eV (3(1)A' <--X(1)A'). The largest oscillator strength (f = 0.145) is obtained for the sigma --> sigma*-type excitation 3(1)A", <-- X(1)A' computed around 8 eV. The corresponding triplet states are also given. (C) 2002 Elsevier Science B.V. All rights reserved.