화학공학소재연구정보센터
Chemical Physics Letters, Vol.374, No.3-4, 307-313, 2003
Non-adiabatic effects in the photodissociation of bromoacetyl chloride
The competitive photodissociation of bromoacetyl chloride has been investigated by means of ab initio methods. Quantum dynamics in full dimensionality is prohibitive for such a system and therefore a reduced dimensionality method based on constrained Hamiltonians has been used. A one-dimensional (1-D) non-adiabatic wave packet treatment in the C-S optimized geometry (trans Cl and Br) on the first excited states leads to encouraging results when compared to experimental data. The slow relaxation of the torsion angle is assessed by a 2-D dynamics in the subspace including the C=O bond length. (C) 2003 Elsevier Science B.V. All rights reserved.