Orientation effects in Cl + H2 inelastic collisions: characterization of the mechanisms

Literature Information

Publication Date 2011-12-14
DOI 10.1039/C2CP23252A
Impact Factor 3.676
Authors

J. Aldegunde, F. J. Aoiz, L. González-Sánchez, M. P. de Miranda, V. Sáez-Rábanos


View Original

Abstract

Based on quantum mechanical scattering (QM) calculations, we have analyzed the polarization of the product hydrogen molecule in Cl + H2 (v = 0, j = 0) inelastic collisions. The spatial arrangements adopted by the rotational angular momentum and internuclear axis of the departing molecule have been characterized and used to prove that two distinct mechanisms, corresponding to different dynamical regimes, are responsible for the inelastic collisions. Such mechanisms, named as low-b and high-b, correlate with well defined ranges of impact parameter values, add in an essentially incoherent way, and can be clearly differentiated through the quantum mechanical polarization moment that measures the orientation of the products rotational angular momentum with respect to the scattering plane. Other directional effects turn out to fail when it comes to distinguishing the mechanisms. Quasiclassical trajectories (QCT) calculations have been used as a supplement to the purely quantum mechanical analysis. By combining QM and QCT results, which are in very good agreement, we have succeeded in obtaining a clear and meaningful picture of how the two types of collisions take place.

Related Literature

Dendronization of chitosan to afford unprecedent thermoresponsiveness and tunable microconfinement

Yi Yao, Xiaoxin Shi, Zihong Zhao, Afang Zhang, Wen Li

2023-11-07 Perspective

DOI: 10.1039/D3TB01803B

A tetrasulfide bond-bridged mesoporous organosilica-based nanoplatform for triple-enhanced chemodynamic therapy combined with chemotherapy and H2S therapy

Mingzhe Liu, Hui Xu, FangFang Zhou, Xiyu Gong, Songwen Tan, Yongju He

2023-10-25 Paper

DOI: 10.1039/D3TB02147E

Spherical porous iron–nitrogen–carbon nanozymes derived from a tannin coordination framework for the preparation of l-DOPA by emulating tyrosine hydroxylase

Chan Chen, Haisheng Ren, Weikang Tang, Mengqi Han, Qinfei Chen, Hong Zhou, Jiadong Chen, Yuyue Gao, Wenbin Liu

2023-11-02 Paper

DOI: 10.1039/D3TB01082A

Novel solar-light-driven Z-scheme BiOCl@WS2 nanocomposite photocatalysts for the photocatalytic removal of organic pollutants

Chang-Mou Wu, Kebena Gebeyehu Motora, Pankaj Koinkar, Akihiro Furube

2023-11-06 Paper

DOI: 10.1039/D3NJ04410F

A mechanistic study on coupling of CO2 and epoxide mediated by guanidine/TBAI catalysts

Yihua Fu, Yan Zhang, Changwei Hu, Zhishan Su

2023-12-01 Paper

DOI: 10.1039/D3NJ04395A

3,5-Bis(trifluoromethyl)benzyl modified triazine-based covalent organic frameworks suppressing the shuttle effect of polysulfides in lithium-sulfur batteries

Shirui Pang, Yuxin Liu, Zhe Zhang, Yuxin Li, Chunguang Li, Zhan Shi, Shouhua Feng

2023-11-23 Communication

DOI: 10.1039/D3NJ03791F

Rational design of copper(i)-doped metal–organic frameworks as dual-functional nanocarriers for combined chemo–chemodynamic therapy

Lijia Yao, Bingquan Chen, Hailong Wu, Yuanjing Cui, Guodong Qian

2023-10-19 Paper

DOI: 10.1039/D3TB01869E

Physically cross-linked organo-hydrogels for friction interfaces in joint replacements: design, evaluation and potential clinical applications

Zheng Li, Jia Wan, Wanbo Zhu, Yingjie Wang, Yuan Chen, Baoliang Lu, Junchen Zhu, Chen Zhu, Xianzuo Zhang

2023-11-16 Paper

DOI: 10.1039/D3TB01830J

Injectable organo-hydrogels influenced by click chemistry as a paramount stratagem in the conveyor belt of pharmaceutical revolution

Misba Majood, Radhika Chaurasia, Rupesh, Akanksha Singh, Tapan Dey, Omnarayan Agrawal, Yogesh Kumar Verma, Monalisa Mukherjee

2023-10-09 Perspective

DOI: 10.1039/D3TB01674A

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 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.