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Issue 12, 2001
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Effect of surface stiffness on the efficiency of surface-induced dissociation

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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 [italic v (to differentiate from Times ital nu)]ia direct translation to vibration (T–V) energy transfer and a shattering mechanism.

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Publication details

The article was received on 25 Jan 2001, accepted on 06 Mar 2001 and first published on 03 May 2001

Article type: Paper
DOI: 10.1039/B100892G
Citation: Phys. Chem. Chem. Phys., 2001,3, 2306-2314
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    Effect of surface stiffness on the efficiency of surface-induced dissociation

    O. Meroueh and W. L. Hase, Phys. Chem. Chem. Phys., 2001, 3, 2306
    DOI: 10.1039/B100892G

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