Ions formed in 193 nm laser photoionization of boron trichloride clusters are modeled computationally using HF and MP2 methods.  Enthalpies of formation of the cluster ions are determined from the calculated energies and vibrational frequencies by standard statistical mechanical methods, and enthalpy changes for observed fragmentation channels are calculated. Computationally determined structures predict that most of the fragmentation channels of BnCl3n+ and BnCl3n-1+ (n = 2�6) observed in previous experiments may occur without cleavage of covalent bonds.

Computational study of photoionized boron trichloride clusters

245th National Meeting (2013)

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