Close-Coupling Time-Dependent Quantum Dynamics Study of the H + HCl Reaction
Li Yao, Ke-Li Han, He-Shan Song, Dong-Hui Zhang
Abstract
The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was employed to calculate state-to-state reaction probabilities for the exchanged and abstraction channels. The most recent PES for the system has been used in the calculations. Reaction probabilities have also been calculated for several values of the total angular momentum J > 0. Those have then been used to estimate cross sections and rate constants for both channels. The calculated cross sections can be compared with the results of previous quasiclassical trajectory calculations and reaction dynamics experimental on the abstraction channel. In addition, the calculated rate constants are in the reasonably good agreement with experimental measurement.
Create a lesson
Related papers
Spin Migration in the Argon Dimer
Stefanos Carlström, Serguei Patchkovskii, Misha Yu Ivanov
Accuracy of Vibrational Properties of Machine-Learning Force Fields for Molecular Crystal Transformations
Natalia Goncharova, Oskar Schweighofer, Johannes Hoja
Electron-Density-Informed Molecular Property Prediction Using Surrogate Functionals
Manuel V. Klockow, Simon Wagner, Roman Remme et al.
Unveiling the Influence of Graphitic Nanocarbon Structures, Defects, and Surface Functional Groups on Supercapacitive Performance in LiTFSI Electrolyte
Phongphot Sakulaue, Bénédicte Réty, Takafumi Ishii et al.
Quantum dynamics of an ion in an RF quadrupole trap with weak octupolar anharmonicity
Sukanya Jana, Anushree Dey, Pintu Manadal et al.
Quantitative modeling of acid-base equilibria
Qianjun Xu, Simin Liu, Cesare Malosso et al.