Surface-impact dissociation of I2- (CO2)n was studied by a molecular dynamics simulation in comparison with the experimental results. The branching fraction, fdis, of the I2- dissociation was calculated as a function of the parent cluster size, n. This computational result reproduces the experimental one. We calculated a number of the I2- dissociation events starting from given initial orientations. The most favorable molecular orientation obtained supports the wedge effect in which a CO2 molecule located at the waist position of the I2- core ion splits the I2- bond as if a piece of wood is split by a mechanical thrust against a wedge. The time profile of the wedge action calculated for the I2-(CO2) impact shows that more than 20 % of the collision energy is converted to the vibrational energy of the I2-.
|ジャーナル||Zeitschrift fur Physik D-Atoms Molecules and Clusters|
|出版ステータス||出版済み - 1 1 1997|
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