Time-dependent quantum dynamics study of the F + C2H6 → HF + C2H5 reaction

文献情報

出版日 2021-11-15

DOI 10.1039/D1CP04212B

インパクトファクター 3.676

著者

Delu Gao, Dunyou Wang

原文を見る

要旨

The reaction probabilities, integral cross sections, energy efficiency and rate constants are investigated for the F + C2H6 reaction using the quantum reaction dynamics, wave packet method. The ground-state integral cross section calculated using a six-degree-of-freedom approach is in very good agreement with the quasi-classical trajectory results. We find that the H–CH2CH3 stretching motion has the largest enhancement to reactivity, followed by the H–CH2–CH3 bending motion. However, the stretching motion between CH2 and CH3 slightly hinders the reactivity. The energy-form efficacy based on an equal amount of total energy shows that translational energy is more effective in enhancing the reactivity than vibrational energy of the H–CH2CH3 stretching motion at a relatively lower translational energy, while the reverse is true at a relatively high translational energy. An energy-shifting method is employed to calculate the full-dimensional rate constants. The quantum rate constants agree well with one of the two main experimental measurements, and the activation energy has an excellent agreement with the one calculated using canonical variational transition-state theory.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

Time-dependent quantum dynamics study of the F + C2H6 → HF + C2H5 reaction

文献情報

おすすめジャーナル

関連文献

Anisotropic thermal expansion of SnSe from first-principles calculations based on Grüneisen's theory

Vibrational Stark spectroscopy for assessing ligand-binding strengths in a protein

Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2–15): a density functional theory investigation

Correction: Preparation of Mo nanopowders through electroreduction of solid MoS2 in molten KCl–NaCl

Laser desorption single-conformation UV and IR spectroscopy of the sulfonamide drug sulfanilamide, the sulfanilamide–water complex, and the sulfanilamide dimer

Inside front cover

Molecular dynamic heterogeneity in relation to free volume and relaxation dynamics in organic glass-formers: oligomeric cis-1,4-poly(isoprene)

On the underestimated impact of the gelation temperature on macro- and mesoporosity in monolithic silica

Surface oxygen vacancy induced solar light activity enhancement of a CdWO4/Bi2O2CO3 core–shell heterostructure photocatalyst

Fe/Ni core/shell nanowires and nanorods: a combined first-principles and atomistic simulation study

こちらもおすすめ

2-ヒドロキシ-5-ニトロベンジンブロモイドの代替品はありますか？

N-(2-ブロモフェニル)-1-チロール-3-オキソ-3-(ピペリジニル)プロペン-2-イル)ベンゼンアミドを取り扱う際の実験室安全事項は何ですか？

1,3プロパンジオール,2-[2-(2アミノ-6クロロ-9Hピリミジン-9-イル)エチル-1,1,2,2-D4]-2,3-ジアセタートの市場動向や研究トレンドはどうですか？

安息香の代替品はありますか？

Succinimidyl-alanyl-phenylalanyl-prolyl-phenylalanine 4-nitroanilide はどの業界で使用されていますか？

メチル6-アミノ-5-クロロピリジン-2-カーボイル酸について、適用される法規ガイドラインは何ですか？

エチル4-(シクロ Pentagonyl)アミノ-2-メチル硫化基ピリミジン-5-カルボキシレートを取り扱う際の実験室安全事項は何ですか？

（S）-3-ベンZYルピペリジン塩酸塩とは何ですか？

3,5-二甲基金剛胺の主な用途は何ですか？

ビス(4-メチル-2-ペンチル)フェニルカルボン酸エステルの代替品はありますか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

2-Chloro-N,N-diethylaniline

N,N-Diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

2,6-Bis({(2R)-2-[hydroxy(diphenyl)methyl]-1-pyrrolidinyl}methyl)-4-methylphenol

2-(4-Chlorophenyl)-4-(dimethylamino)-2-(2-(dimethylamino)ethyl)butanenitrile

Pyrazolo[1,5-a]pyridine-3-carbothioamide

おすすめサプライヤー