An efficient algorithm for capturing quantum effects in classical reactive scattering: application to D + H +3 → H2D+ + H
Literature Information
Matthew Braunstein, Laurent Bonnet
Motivated by a recent semiclassical analysis of chemical reaction thresholds [Bonnet et al., J. Chem. Phys., 2022, 157, 094114], we present an efficient algorithm for including zero-point energy (ZPE) effects in classical reactive scattering. The algorithm is an extension of the quasi-classical trajectory (QCT) Gaussian binning method. We apply it to the astrophysically important D + H+3 reaction, where there are significant quantum effects and where application of other methods is problematic [Braunstein et al., Phys. Chem. Chem. Phys., 2022, 24, 5489]. The rate constants computed with the new, general algorithm closely match recent Ring Polymer Molecular Dynamics (RPMD) [Bulut et al., J. Phys. Chem. A, 2019, 123, 8766] and experimentally derived [Bowen et al., J. Chem. Phys., 2021, 154, 084307] ones spanning ∼4 orders of magnitude from 70 to 1500 K.
Recommended Journals

Current Pharmaceutical Biotechnology

European Journal of Organic Chemistry

Lab on a Chip

Foundations of Chemistry

Molecular Diversity

Nature Reviews Drug Discovery

Faraday Discussions

Journal of Enzyme inhibition and Medicinal Chemistry

Photochemical & Photobiological Sciences

Physical Chemistry Chemical Physics
Related Literature
Redox processes in sodium vanadium phosphate cathodes – insights from operando magnetometry
Gregor Klinser, Roman Zettl, Heinz Krenn, Roland Würschum
DOI: 10.1039/C9CP04045E
Double aromaticity of the B40 fullerene: induced magnetic field analysis of π and σ delocalization in the boron cavernous structure
Nickolas D. Charistos, Alvaro Muñoz-Castro
DOI: 10.1039/C9CP04223G
Atmospheric oxidation mechanism and kinetics of 2-bromo-4,6-dinitroaniline by OH radicals – a theoretical study
M. Gnanaprakasam, G. Saranya, S. Bandaru, N. J. English, K. Senthilkumar
DOI: 10.1039/C9CP04271G
A noncovalent interaction insight onto the concerted metallation deprotonation mechanism
Jean-Pierre Djukic
DOI: 10.1039/C9CP03650D
Mechanistic studies on millerite chlorination with ammonium chloride
Xiaolu Xiong, Guangshi Li, Hongwei Cheng, Qian Xu
DOI: 10.1039/D0CP00197J
Dynamic nuclear polarization with photo-excited triplet electrons using 6,13-diphenylpentacene
Hiroshi Nonaka, Shinsuke Sando
DOI: 10.1039/C9CP00977A
Dichlorine peroxide (ClOOCl), chloryl chloride (ClCl(O)O) and chlorine chlorite (ClOClO): very accurate ab initio structures and actinic degradation
Najoua Derbel, Thibaud Cours, Alexander Alijah
DOI: 10.1039/C9CP06875A
Dynamics of AlOH inelastic scattering with p-H2(J = 0) on a full and accurate potential energy surface
Manel Naouai, Faouzi Najar, Kamel Hammami
DOI: 10.1039/C9CP04214H
Fluorescence upconversion by triplet–triplet annihilation in all-organic poly(methacrylate)-terpolymers
Helmar Görls
DOI: 10.1039/D0CP00232A
You might also like
What precautions should be taken when handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-57-1)?
When handling 2-Methyl-2-propanyl 5-amino-2-thiophenecarboxylate (CAS: 1498311-5...
What are the physical and chemical properties of 5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9)?
5-Bromo-1,2-dichloro-3-fluorobenzene (CAS: 1000572-93-9) is a crystalline solid ...
How should (2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) be stored?
(2R)-2-Amino-2-(4-bromophenyl)ethanol (CAS: 354153-64-3) should be stored in a c...
What regulatory guidelines apply to Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 362707-24-2)?
Methyl 4-(aminomethyl)tetrahydro-2H-pyran-4-carboxylate hydrochloride (CAS: 3627...
What are the main uses of 1,4-dimethyl-1H-pyrazole-5-sulfonyl chloride (CAS: 1174834-52-6)?
1,4-Dimethyl-1H-pyrazole-5-sulfonyl chloride is primarily used as an intermediat...
Is Dinaphtho[1,2-b:2',1'-d]furan (CAS: 239-69-0) safe?
Dinaphtho[1,2-b:2',1'-d]furan is generally safe when handled with appropriate pe...
What is the market or research trend for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3)?
The market for 7-Methyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione (CAS: 612-37-3) i...
What are the physical and chemical properties of 2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1)?
2-(4-Chlorophenyl)malonaldehyde (CAS: 205676-17-1) is a colorless or light yello...
How is 2-Methylchrysene (CAS: 3351-32-4) typically synthesized?
2-Methylchrysene (CAS: 3351-32-4) is typically synthesized via the reaction of c...
Is N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) safe?
N-(6-aminopyrimidin-4-yl)acetamide (CAS: 89533-23-3) is generally considered saf...
Source Journal
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.
![2,5-Dichloro-1H-pyrrolo[3,2-b]pyridine structure 2,5-Dichloro-1H-pyrrolo[3,2-b]pyridine structure](https://static.chemtradehub.com/structs/100/1000342-87-9-f632.webp)
![4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure 4-Chloro-N-{[4-(dimethylamino)phenyl]carbamoyl}benzenesulfonamide structure](https://static.chemtradehub.com/structs/558/5581-42-0-7dcb.webp)
![1-Oxa-8-azaspiro[4.5]decan-3-ol structure 1-Oxa-8-azaspiro[4.5]decan-3-ol structure](https://static.chemtradehub.com/structs/757/757239-76-2-a0ec.webp)
![N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-hydroxy-5-sulfamoylbenzamide structure](https://static.chemtradehub.com/structs/673/67381-52-6-877f.webp)
