A new global potential energy surface of the SH2+(X4A′′) system and quantum calculations for the S+ + H2(v = 0–3, j = 0) reaction
文献信息
Ziliang Zhu, Aijie Zhang, Di He, Wentao Li
A new global potential energy surface (PES) for the ground state of the SH2+(X4A′′) system is constructed using a permutation invariant polynomial neural network method. In ab initio calculations, the MRCI-F12 method with the AVTZ basis set is used. Furthermore, the dynamics calculations of the S+ + H2(v = 0–3, j = 0) → SH+ + H reaction are carried out based on the new PES. The reaction probabilities and integral cross sections are compared with available theoretical calculations. Present values are in general good agreement with the previous theoretical studies. However, some discrepancies can still be found due to different PESs used in the calculation. Furthermore, the vibrational energy of the reactant molecule can significantly enhance the reactivity compared to the translational energy. The differential cross sections indicated that the reaction mechanism is changed from the “head-on” rebound mechanism to the tripping mechanism with the increasing number of initial vibrational excitation state.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://cnstatic.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)


