Interaction of the simple carbene c-C3H2 with H2: potential energy surface and low-energy scattering

Literature Information

Publication Date 2019-04-19
DOI 10.1039/C9CP01601E
Impact Factor 3.676
Authors

L. Wiesenfeld, K. Hammami


View Original

Abstract

Cyclopropenylidene, c-C3H2, is a simple hydrocarbon, ubiquitous in astrophysical gases, and possessing a permanent electric dipole moment. Its readily observed rotational transitions make it an excellent probe for the physics and history of interstellar matter. The collisional properties of c-C3H2 with the main background gas, H2, are computed here. We present a full 5-D Potential Energy Surface in the rigid molecule approach, and fit it to relevant functionals for subsequent scattering. We perform low-energy quantum scattering at energies less than 50 cm−1. We use both ortho and para H2 as projectiles. We determine the quality of the various approximations to exact coupled channel scattering and examine paths to go towards higher energy scattering relevant for astrophysics. We compare the results obtained here with earlier ones for scattering with helium.

Related Literature

Accelerating nano-XANES imaging via feature selection

Samantha Tetef, Ajith Pattammattel, Yong S. Chu, Maria K. Y. Chan, Gerald T. Seidler

2023-12-21 Paper

DOI: 10.1039/D3DD00146F

High-loading As single-atom catalysts harvested from wastewater towards efficient and sustainable oxygen reduction

Yangjun Luo, Yanwei Wang, Youyuan Wang, Jin Wan, Chuanzhen Feng, Lingmei Liu, Zaiping Guo, Jian Li

2023-11-07 Paper

DOI: 10.1039/D3EE03274D

Inside front cover

2024-01-17 Cover

DOI: 10.1039/D4DD90002B

Digital pipette: open hardware for liquid transfer in self-driving laboratories

Mohammad Ghazi Vakili

2023-10-04 Paper

DOI: 10.1039/D3DD00115F

Discovering life's directed metabolic (sub)paths to interpret human biochemical markers using the DSMN tool

Denise Slenter, Egon L. Willighagen

2023-10-10 Paper

DOI: 10.1039/D3DD00069A

Low carbon transportation fuels: deployment pathways, opportunities and challenges

Kai Morganti, Kjell Moljord, Richard Pearson, Monique Vermeire, Michael Traver, Pietro Scorletti, Tadeu de Melo, Yiran Wang, Philippe China, John Repasky, Fermín Oliva, Amy Bason

2023-11-16 Paper

DOI: 10.1039/D3EE01328F

Enhancing the electrical transport properties of two-dimensional semiconductors through interlayer interactions

Shihao Han, Mingjia Yao, David J. Singh, Huijun Liu

2023-11-23 Paper

DOI: 10.1039/D3EE03454B

Multi-fidelity Bayesian optimization of covalent organic frameworks for xenon/krypton separations

Nickolas Gantzler, Aryan Deshwal, Janardhan Rao Doppa, Cory M. Simon

2023-10-16 Paper

DOI: 10.1039/D3DD00117B

Expansion of bond dissociation prediction with machine learning to medicinally and environmentally relevant chemical space

Shree Sowndarya S. V., Yeonjoon Kim, Seonah Kim, Peter C. St. John, Robert S. Paton

2023-10-17 Paper

DOI: 10.1039/D3DD00169E

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

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.