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• W2072462444 abstract "We present a classical-trajectory study of CO collisions with regular (CH3-terminated) and omega-fluorinated (CF3-terminated) alkanethiol self-assembled monolayers (SAMs) with a focus on analyzing the stereodynamics properties of the collision. The CO molecule is scattered with incident angles of either 30 degrees or 60 degrees with respect to the surface normal and with 60 kJ x mol(-1) collision energy, and we analyze final translational and rotational energy, mechanism of the collisions, and orientation and alignment of the rotational angular momentum. Analysis of the alignment of the final rotational angular momentum in collisions involving initially rotationally cold CO indicates a slight preference for cartwheel and corkscrew rotational motions. In contrast, collisions of initially excited CO slightly favor helicopter motion of the recoiling molecule. Moreover, studies of final orientation reveal that, while cartwheel topspin motion is favored for collisions in which initially cold CO becomes rotationally excited, no preferred handedness is observed when CO leaves the surfaces with helicopter motion. Analysis of trajectories involving initially rotationally excited CO in which the initial rotational angular momentum is aligned and/or oriented shows a non-negligible effect of the initial rotational motion on the dynamics of energy transfer. For instance, CO approaching the SAMs with helicopter motion retains a larger fraction of its initial rotation than molecules colliding with cartwheel-type motions. Conservation of the alignment and orientation of the initial rotational angular momentum vector is also enhanced with helicopter motion relative to cartwheel or random motions. The calculated trends in the stereodynamic properties for the two SAMs indicate that the CH3-SAM is effectively more corrugated than the CF3-SAM." @default.
• W2072462444 created "2016-06-24" @default.
• W2072462444 creator A5003028286 @default.
• W2072462444 creator A5023784972 @default.
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• W2072462444 date "2009-02-10" @default.
• W2072462444 modified "2023-09-25" @default.
• W2072462444 title "Theoretical Study of the Stereodynamics of CO Collisions with CH₃- and CF₃-Terminated Alkanethiolate Self-Assembled Monolayers" @default.
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• W2072462444 doi "https://doi.org/10.1021/jp810557m" @default.
• W2072462444 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19206227" @default.
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