Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

文献情報

出版日 2017-08-10

DOI 10.1039/C7CP04578F

インパクトファクター 3.676

著者

Jun Li, Changjian Xie, Hua Guo

原文を見る

要旨

A full dimensional accurate potential energy surface (PES) for the C(3P) and H2O reaction is developed based on ∼34 000 data points calculated at the level of the explicitly correlated unrestricted coupled cluster method with single, double, and perturbative triple excitations with the augmented correlation-consistent polarized triple zeta basis set (CCSD(T)-F12a/AVTZ). The PES is invariant with respect to the permutation of the two hydrogen atoms and the total root mean square error (RMSE) of the fit is only 0.31 kcal mol−1. The PES features two barriers in the entrance channel and several potential minima, as well as multiple product channels. The rate coefficients of this reaction calculated using a transition-state theory and quasi-classical trajectory (QCT) method are small near room temperature, consistent with experiments. The reaction dynamics is also investigated with QCT on the new PES, which found that the reactivity is constrained by the entrance barriers and the final product branching is not statistical.

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.

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

文献情報

おすすめジャーナル

関連文献

Nitrogenous cyclonerane sesquiterpenes from an algicolous strain of Trichoderma asperellum

Enantioselective rearrangement of indolyl carbonates catalyzed by chiral DMAP-N-oxides

Rhodium-catalyzed biheteroaryl-2-carbonitrile synthesis via double C–H activation

Synthesis and immunological studies of group A Streptococcus cell-wall oligosaccharide–streptococcal C5a peptidase conjugates as bivalent vaccines

Transition metal-free aerobic oxidative cleavage of the C–N bonds of α-amino esters

Front cover

Celamonols A–D, four triterpenoid and catechin conjugates with immunosuppressive activities from the stems of Celastrus monospermus

Inside front cover

Rh(iii)-Catalyzed C–H activation/annulation of salicylaldehydes with sulfoxonium ylides for the synthesis of chromones

Highly convergent modular access to poly-carbon substituted cyclopropanes via Cu(i)-catalyzed three-component cyclopropene carboallylation

こちらもおすすめ

3-(2-オキサプロピル)ベンzoic酸はどのように合成されますか？

BOC-L-3-氟苯丙氨酸の主な用途は何ですか？

4-メチル-4-ピペリジニル-1-ピロリドイン甲酸の主な用途は何ですか？

Biotin-PEG3-oxyamine HCl塩について、適切な化合物名称に適用される法規ガイドラインは何ですか？

N-(4-イソチオシアネートフェニル)-2-メトキシアリニンはどのように合成されますか？

金粉蕨亭2'-O-葡萄糖甙の主な用途は何ですか？

2-(2-ニトロフェニル)酢酸ヒドライドの物理化学的性質は何ですか？

5-(ヒドロキシメチル)-2-チオキソ-2,3-ジヒドロピリミジン-4(1H)-オンを取り扱う際の実験室安全事項は何ですか？

11-脱氢血栓烷 b2の市場動向や研究トレンドはどうですか？

3,3-二甲基哌啶-4-酮はどのように保存すればよいですか？

掲載誌

Physical Chemistry Chemical Physics

おすすめ化合物

1H-Imidazo[4,5-c]pyridine-7-carboxylic acid

[1-(5-Methyl-2-pyridinyl)-1H-pyrazol-4-yl]methanol

4,4,5,5-Tetramethyl-2-(1-propyn-1-YL)-1,3,2-dioxaborolane

5-Bromo-3-isopropyl-1H-pyrrolo[2,3-b]pyridine

4,6-O-Ethylidene-D-glucopyranose

おすすめサプライヤー