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O(+)((4)S)+H(2)(X (1)Sigma(g) (+))→OH(+)(X (3)Sigma(-))+H((2)S)反应及其同位素变体的从头算分析势能面和准经典轨迹研究

Ab initio analytical potential energy surface and quasiclassical trajectory study of the O(+)((4)S)+H(2)(X (1)Sigma(g) (+))-->OH(+)(X (3)Sigma(-))+H((2)S) reaction and isotopic variants.

作者信息

Martínez Rodrigo, Millán Judith, Gonzalez Miguel

机构信息

Departamento de Quimica, Universidad de La Rioja, C/Madre de Dios, 51. 26006 Logrono, Spain.

出版信息

J Chem Phys. 2004 Mar 8;120(10):4705-14. doi: 10.1063/1.1638735.

DOI:10.1063/1.1638735
PMID:15267331
Abstract

An analytical potential energy surface (PES) representation of the O(+)((4)S)+H(2)(X (1)Sigma(g) (+)) system was developed by fitting around 600 CCSD(T)/cc-pVQZ ab initio points. Rate constant calculations for this reaction and its isotopic variants (D(2) and HD) were performed using the quasiclassical trajectory (QCT) method, obtaining a good agreement with experimental data. Calculations conducted to determine the cross section of the title reaction, considering collision energies (E(T)) below 0.3 eV, also led to good accord with experiments. This PES appears to be suitable for kinetics and dynamics studies. Moreover, the QCT results show that, although the hypotheses of a widely used capture model are not satisfied, the resulting expression for the cross section can be applied within a suitable E(T) interval, due to errors cancellation. This could be a general situation regarding the application of this simple model to ion-molecule processes.

摘要

通过拟合约600个CCSD(T)/cc-pVQZ从头算点，构建了O(+)((4)S)+H(2)(X (1)Sigma(g) (+))体系的解析势能面（PES）。使用准经典轨迹（QCT）方法对该反应及其同位素变体（D(2)和HD）进行了速率常数计算，计算结果与实验数据吻合良好。在碰撞能量（E(T)）低于0.3 eV的情况下，为确定该反应截面所进行的计算结果也与实验结果高度一致。该PES似乎适用于动力学和动力学研究。此外，QCT结果表明，尽管广泛使用的捕获模型的假设不成立，但由于误差抵消，所得的截面表达式在合适的E(T)区间内仍可应用。这可能是将此简单模型应用于离子-分子过程时的普遍情况。

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