A new global potential energy surface of the SH2+(X4A′′) system and quantum calculations for the S+ + H2(v = 0–3, j = 0) reaction

Literature Information

Publication Date 2021-02-18
DOI 10.1039/D0CP06335E
Impact Factor 3.676
Authors

Ziliang Zhu, Aijie Zhang, Di He, Wentao Li


View Original

Abstract

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.

Related Literature

Hysteresis and the role of nucleation and growth in the hydrogenation of Mg nanolayers

Lennard Mooij, Bernard Dam

2013-01-08 Paper

DOI: 10.1039/C3CP44441D

Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids

Jason Rigby, Ekaterina I. Izgorodina

2012-11-23 Paper

DOI: 10.1039/C2CP42934A

Highly efficient hybrid thin-film solar cells using a solution-processed hole-blocking layer

Dong-Ho Kim, Se-Hun Kwon, Yun Chang Park, Hyung Hwan Jung, Hyung Woo Lee, Jung-Dae Kwon, Sung-Gyu Park, Kee-Seok Nam, Yongsoo Jeong, Seung Yoon Ryu, Jae-Wook Kang, Chang Su Kim

2012-12-13 Communication

DOI: 10.1039/C2CP44468B

Electrochemical-surface enhanced Raman spectroscopy (E-SERS) of uric acid: a potential rapid diagnostic method for early preeclampsia detection

Barbara L. Goodall, Ashley M. Robinson, Christa L. Brosseau

2012-11-12 Paper

DOI: 10.1039/C2CP42596C

Other origins for the fluorescence modulation of single dye molecules in open-circuit and short-circuit devices

Jefri S. Teguh, Michael Kurniawan, Xiangyang Wu, Tze Chien Sum, Edwin K. L. Yeow

2012-11-08 Communication

DOI: 10.1039/C2CP43284F

An algorithm to analyze PELDOR data of rigid spin label pairs

Andriy Marko, Thomas F. Prisner

2012-11-07 Paper

DOI: 10.1039/C2CP42942J

Steady-state macroscale voltammetry in a supercritical carbon dioxide medium

Kathryn E. Toghill, Patrick Voyame, Dmitry Momotenko, Astrid J. Olaya, Hubert H. Girault

2012-10-25 Paper

DOI: 10.1039/C2CP42856C

You might also like

Compound Q&A

Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?

6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...

887982-40-36-(3-Fluorophenyl)pi...
Compound Q&A

What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?

(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...

2799-21-5(3R)-3-Pyrrolidinol
Compound Q&A

What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?

When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...

59779-75-8(4R,5R)-4,5-Diethoxy...
Compound Q&A

How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?

1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...

90734-71-71-(6-Chloroimidazo[1...
Compound Q&A

What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?

The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...

39180-83-1N-Ethyl-3,4-dimethyl...
Compound Q&A

What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?

Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...

1019008-21-9Tert-butyl 3-(pyrrol...
Compound Q&A

What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?

1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...

1228956-93-11-Bromo-3-chloro-2,4...
Compound Q&A

Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?

The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...

1368622-07-48-Bromo-2-methyl-3,4...
Compound Q&A

Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?

Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...

22785-43-9Benzyl [(3S)-2,6-dio...
Compound Q&A

How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?

1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...

928657-21-01-{[4-(4,4,5,5-Tetra...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.