Dynamic solvation effects on surface-impact dissociation of I 2 - (CO2)n |
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| Authors: | Hisato Yasumatsu Uwe Kalmbach Shin'ichi Koizumi Akira Terasaki Tamotsu Kondow |
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| Affiliation: | 11. The Institute of Physical and Chemical Research (RIKEN), Wako, Saitama 351-01, Japan
21. Department of Chemistry, School of Science, The University of Tokyo, Bunkyo-ku, Tokyo 113, Japan
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| Abstract: | Surface-impact dissociation of I 2 - (CO2)n was studied by a molecular dynamics simulation in comparison with the experimental results. The branching fraction, ? dis, of the I 2 - 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 I 2 - 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 I 2 - core ion splits the I 2 - 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 I 2 - (CO2) impact shows that more than 20 % of the collision energy is converted to the vibrational energy of the I 2 - . |
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