Integral and differential cross sections for the S(1D)+HD reaction employing the ground adiabatic electronic state
Literature Information
H. Yang, K.-L. Han, G. C. Schatz, S.-H. Lee, K. Liu, S. C. Smith, M. Hankel
We present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. We obtained integral and differential cross sections over an energy range from 0.23 to 0.35 eV total energy as well as product state distributions for both product channels. The excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. The differential cross sections oscillate strongly with energy for both product channels. Our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. The quantum results obtained in this study are similar to what has been found employing QCT methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed.
Related Literature
Tuning the electronic structure properties of MoS2 monolayers with carbon doping
Wiliam Ferreira da Cunha, Ramiro Marcelo dos Santos, Rafael Timóteo de Sousa Júnior, Renato Batista Santos, Geraldo Magela e Silva, Luiz Antônio Ribeiro Júnior
DOI: 10.1039/C9CP00980A
Li-ion hopping conduction in highly concentrated lithium bis(fluorosulfonyl)amide/dinitrile liquid electrolytes
Yosuke Ugata, Morgan L. Thomas, Kazuhide Ueno, Masayoshi Watanabe
DOI: 10.1039/C9CP01839E
On the interaction of hyaluronic acid with synovial fluid lipid membranes
Paul Smith, Robert M. Ziolek, Elena Gazzarrini, Dylan M. Owen, Christian D. Lorenz
DOI: 10.1039/C9CP01532A
Molecular insight into carboxylic acid–alkali metal cations interactions: reversed affinities and ion-pair formation revealed by non-linear optics and simulations
Adrien Sthoer, Jana Hladílková, Mikael Lund, Eric Tyrode
DOI: 10.1039/C9CP00398C
Foreign atom encapsulated Au12 golden cages for catalysis of CO oxidation
Si Zhou, Wei Pei, Qiuying Du, Jijun Zhao
DOI: 10.1039/C9CP01517E
Influence of the hydrophobic domain on the self-assembly and hydrogen bonding of hydroxy-amphiphiles
Valery Andrushchenko, Walter Pohle
DOI: 10.1039/C9CP01475F
Multiple glass transitions in vapor-deposited orientational glasses of the most fragile plastic crystal Freon 113
A. Vila-Costa, J. Ràfols-Ribé, M. Gonzalez-Silveira, A. Lopeandía, J. Ll. Tamarit, J. Rodríguez-Viejo
DOI: 10.1039/C9CP00976K
Efficient as-cast semi-transparent organic solar cells with efficiency over 9% and a high average visible transmittance of 27.6%
Wenyan Su, Qunping Fan, Xia Guo, Jingnan Wu, Maojie Zhang
DOI: 10.1039/C9CP01101C
Insights into how the aqueous environment influences the kinetics and mechanisms of heterogeneously-catalyzed COH* and CH3OH* dehydrogenation reactions on Pt(111)
Cameron J. Bodenschatz, Tianjun Xie, Xiaohong Zhang, Rachel B. Getman
DOI: 10.1039/C9CP00824A
Ferroelectric field manipulated nonvolatile resistance switching in Al:ZnO/Pb(Mg1/3Nb2/3)0.7Ti0.3O3 heterostructures at room temperature‡
Shasha Liu, Chao Jin, Dongxing Zheng, Xin Pang, Yuchen Wang, Ping Wang, Wanchao Zheng, Haili Bai
DOI: 10.1039/C9CP01809C
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
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.














