A detailed product distribution analysis of some potential energy surfaces describing the OH + CO 鈫?#xa0;H + CO₂ reaction

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• 作者：Ernesto Garc&iacute ; a^a ; ^{e.garcia@ehu.es} ; José ; Carlos Corchado^b ; Joaquin Espinosa-Garc&iacute ; a^b
• 关键词：OH  ; +  ; CO reaction ; Quasiclassical trajectory ; Gaussian binning ; Vibrational states ; Product distributions
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 期刊代码：pc22_2210271X
• 类别：ch
• 出版时间：15 June, 2012
• 卷：990
• 期：Complete
• 页码：47-52
• 文件大小：620 K

摘要

An extensive quasiclassical investigation in a quantum spirit of the OH + CO 鈫?#xA0;H + CO₂ reaction on the three most popular potential energy surfaces has been performed. Using the standard, the Gaussian and the one dimensional Gaussian binning techniques, product angular and translational energy distributions were calculated and compared with those obtained from the molecular beam experiments. Such a comparison shows that pseudoquantization methods hardly improve the agreement. An analysis of the convergence of the binning methods on the number of reactive trajectories used to calculate the product distributions was also carried out proving that a huge number of trajectories are needed to obtain accurate results in the Gaussian binning case against a significantly lower number in the standard and one dimensional Gaussian binning procedures. Finally, product vibrational distributions of the CO₂ molecule were also calculated via pseudoquantization of the vibrational energy of products. Unfortunately, experimental data are not available for comparison.