Theoretical studies of dynamics of CO scattering from organic surfaces

Abstract

We have investigated the effect of initial rovibrational excitation on gas/organic-surface energy transfer using classical-trajectory simulations of CO impinging upon regular (CH3-terminated) and w-fluorinated (CF3-terminated) alkanethiol self-assembled monolayers (SAMs). Our studies reveal the dependence of initial collision energy, CO vibration, and CO rotation in the amount of energy transfer to the SAM surfaces and the properties of the CO molecule after collision. Energy transfer from CO translational energy into the SAMs and CO rotations is enhanced as a result of increased incident collision energy. While initial rotational excitation in low states has little influence on energy-transfer dynamics, high levels of rotational excitation show a significant effect. Regarding CO vibration, our study suggests that the collisions are entirely vibrationally adiabatic. Additional stereodynamics studies reveal the effect of the orientation of CO's rotational angular momentum (cartwheel vs frisbee motion) on energy transfer.

Publication Title

ACS National Meeting Book of Abstracts

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