Classical
trajectory simulations are performed to study the energy transfer and unimolecular dynamics
associated with collisions of Cr(CO)6+ ions with n-hexyl thiolate self-assembled monolayer (SAM) and diamond{111}
surfaces at a collision energy and angle of 30 eV and 45°. The trajectories are calculated with an analytic potential
energy function fit to high-level ab initio
calculations and experimental data. The “soft
” SAM
and “hard” diamond surfaces have highly different collision dynamics. The average percent energy transfer to
Cr(CO)6+ internal degrees of freedom, the surface, and Cr(CO)6+ translation are 10, 60 and 21% respectively,
for the SAM surface and 30, 14 and 56% for the diamond surface. The Cr(CO)6+
ions, which collide with the SAM
surface, dissociate by intramolecular vibrational energy redistribution (IVR) and lifetimes in accord with
RRKM theory. In contrast, Cr(CO)6+ ions, activated by collision with the diamond surface, dissociate ia
direct translation
to vibration (T–V)
energy transfer and a shattering mechanism.
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