State specific dynamics of the H−+H2→H2+H− reaction: Energy resolved total reaction probabilities by the time-dependent wave packet method

Literature Information

Publication Date 2000-01-07
DOI 10.1039/A907521F
Impact Factor 3.676
Authors

Susanta Mahapatra


View Original

Abstract

Reagent ro-vibrational state-selected and energy resolved total reaction probabilities of the title reaction are calculated on the diatomics-in-molecules potential energy surface of Belyaev et al. (Chem. Phys., 1997, 220, 43). A three dimensional time-dependent wave packet (WP) method for the total angular momentum J=0 is employed for the purpose. The reaction probabilities are obtained by the time–energy mapping of the reactive flux of the WP across a dividing surface in the asymptotic product channel. While the initial vibrational excitation of reagent H2 is shown, in general, to decrease the reaction probability at low and moderate energies, the initial rotational excitation does not lead to any such general trend. Existence of resonances is indicated in the reaction with ro-vibrationally hot H2 molecules. The energetic threshold and other dynamical features of the reaction are in accord with the experimental findings.

Related Literature

Differentiating intrinsic SERS spectra from a mixture by sampling induced composition gradient and independent component analysis

Justin L. Abell, Joonsang Lee, Qun Zhao, Harold Szu, Yiping Zhao

2011-11-02 Communication

DOI: 10.1039/C1AN15623C

Back cover

Cover

DOI: 10.1039/C9AY90161B

A curious case of poisoning by mouldy bread

Paper

DOI: 10.1039/AN8780300355

Simultaneous analysis of phosphopeptides and intact glycopeptides from secretome with mode switchable solid phase extraction

Rui Chen, Sam Williamson, Kelly M. Fulton, Susan M. Twine, Jianjun Li

2019-10-01 Paper

DOI: 10.1039/C9AY01756A

Determination of membrane capacitance and cytoplasm conductivity by simultaneous electrorotation

Masato Suzuki, Satoshi Arimoto, Tsuguhiro Korenaga, Tomoyuki Yasukawa

2020-05-28 Paper

DOI: 10.1039/D0AN00100G

A novel aptamer-based competition strategy for ultrasensitive electrochemical detection of leukemia cells

Jia-Ju Fu, Tingting Zheng, Jun-Jie Zhu

2013-08-05 Paper

DOI: 10.1039/C3AN01255G

Analysts' reports

Other

DOI: 10.1039/AN8780300366

You might also like

Compound Q&A

How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?

Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...

59713-58-5Ethyl 4-chlorothieno...
Compound Q&A

What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?

5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...

52562-50-25-Methyl-1H-indole-3...
Compound Q&A

What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?

(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...

223418-73-3(1,3-Dimethyl-2,4-di...
Compound Q&A

How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?

Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...

1016983-51-9Sulfocostunolide A
Compound Q&A

What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?

When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...

88478-44-8Murraxocin
Compound Q&A

What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?

Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...

63148-64-1Formvar(R)
Compound Q&A

Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?

(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...

205242-66-6(S)-4-benzyl-2-((ben...
Compound Q&A

What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?

Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...

1447607-69-3Methyl 1-(5-bromo-2-...
Compound Q&A

Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?

2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...

24290-47-92-Methyl-1-phenyl-1-...
Compound Q&A

How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?

3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...

66735-01-13-(4-Bromophenyl)-2-...

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 Compounds

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.