The collision-induced reaction of gas-phase atomic hydrogen with chlorine atoms chemisorbed on a silicon (001)-(2×1) surface is studied by use of the classical trajectory approach. The model is based on reaction zone atoms interacting with a finite number of primary system silicon atoms, which are coupled to the heat bath. The potential energy of the H⋯Cl interaction is the primary driver of the reaction, and in all reactive collisions, there is an efficient flow of energy from this interaction to the Cl–Si bond. All reactive events occur in a single impact collision on a subpicosecond scale, following the Eley–Rideal mechanism. These events occur in a localized region around the adatom site on the surface. The reaction probability is dependent upon the gas temperature and largest near 1000 K, but it is essentially independent of the surface temperature. Over the surface temperature range of 0–700 K and gas temperature range of 300 to 2500 K, the reaction probability lies below 0.1. The reaction energy available for the product state is small, and most of this energy is carried away by the desorbing HCl in its translational and vibrational motions. The Langevin equation is used to consider energy exchange between the reaction zone and the surface.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTExcitation of molecular vibration on collision. Oriented nonlinear encountersHyung Kyu ShinCite this: J. Phys. Chem. 1969, 73, 12, 4321–4328Publication Date (Print):December 1, 1969Publication History Published online1 May 2002Published inissue 1 December 1969https://pubs.acs.org/doi/10.1021/j100846a048https://doi.org/10.1021/j100846a048research-articleACS PublicationsRequest reuse permissionsArticle Views55Altmetric-Citations24LEARN ABOUT THESE METRICSArticle Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated. Share Add toView InAdd Full Text with ReferenceAdd Description ExportRISCitationCitation and abstractCitation and referencesMore Options Share onFacebookTwitterWechatLinked InRedditEmail Other access options Get e-Alerts
In the uracil–H2O complex, the vibrational energy initially stored in the OH(v = 1) stretch efficiently transfers to the first overtone-bending mode under a near-resonant condition. The relaxation of the overtone vibration redistributes its energy to uracil and the two hydrogen bonds in the intermolecular zone, which consists of the OH bond and the bonds between nearby C, N, O, and H atoms of uracil. The uracil NH bond and the hydrogen bond it formed with the H2O molecule, N–H···O, store the major portion of the energy released by the relaxing bending mode, thus forming a localized hot band in the intermolecular zone. Energy transfer to the bonds beyond the zone is found to be not significant. The excited uracil NH is found to transfer its energy to the bending mode, thus indicating that the hydrogen bond of N–H···O is the principal energy pathway in both directions. In the presence of efficient near-resonant energy transfer pathways, the time evolution of the centers of mass distance shows the phenomenon of beats. One global and two different local minima energy structures are considered. The results of energy transfer do not differ significantly, suggesting that the two hydrogen bonds in all three structures have similar contributions to the energy transfer.
By use of a classical model, the effect of adsorbed particles on the accommodation coefficients at a gas—solid interface is studied. The interaction between the adsorbed and incident particles is assumed to be impulsive. The results show an important contribution of this effect on the over-all value of the accommodation coefficients even at the surface coverage as low as 1%.
The vibrational relaxation process N2(1)+N2(0)→N2(0)+N2(0) has been investigated over a wide temperature range including the liquid nitrogen phase by use of the WKB formulation of energy transfer probabilities. When the collision frequency correction is introduced, the model gives rate coefficients which are consistent with observed data in the liquid phase.
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