Kinetic and dynamic studies of the NH2+ + H2 reaction on a high-level ab initio potential energy surface

Zhu, Yongfa; Li, Rui; Song, Hongwei

doi:10.1039/d2cp03859e

Cited by 3 publications

(5 citation statements)

References 63 publications

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“… a The energies are given with respect to the reactant asymptote. b Reference , at the level of UCCSD(T)/aug-cc-pVTZ′, with Z′ denoting an additional diffuse basis set for the N atom. c Reference , at the level of MRCI+Q/aug-cc-pVQZ. d Reference , at the level of UCCSD(T)-F12b/aug-cc-pVTZ. e Reference , at the level of UCCSD(T)-F12a/aug-cc-pVTZ. f Reference , at the level of UCCSD(T)-F12b/aug-cc-pVTZ. g Reference , at the level of UCCSD(T)-F12/aug-cc-pVTZ. h The lowest triplet state, ref , at the level of CCSD(T)-F12a/aug-cc-pVTZ. i Reference , at the level of UCCSD(T)-F12a/aug-cc-pVTZ. j Reference , at the level of UCCSD(T)-F12a/aug-cc-pVTZ. …”

Section: Prototypical Reactionsmentioning

confidence: 99%

“…We note that mode specificity has also been found in other reactions with submerged barriers, including the neutral OH + H 2 S → H 2 O + SH , and OH + CO → H + CO 2 reactions , and ion–molecule OH + + H 2 → H + H 2 O + , H 2 + NH 2 – → H – + NH 3 , , and H 2 + NH 2 + → H + NH 3 + reactions …”

Section: Prototypical Reactionsmentioning

confidence: 99%

“… d Reference ( 110 ), at the level of UCCSD(T)-F12b/aug-cc-pVTZ. e Reference ( 126 ), at the level of UCCSD(T)-F12a/aug-cc-pVTZ. f Reference ( 101 ), at the level of UCCSD(T)-F12b/aug-cc-pVTZ.…”

Section: Prototypical Reactionsmentioning

confidence: 99%

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Theoretical Insights into the Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers

Song

Guo

2023

ACS Phys. Chem Au

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Much attention has been paid to the dynamics of both activated gas-phase bimolecular reactions, which feature monotonically increasing integral cross sections and Arrhenius kinetics, and their barrierless capture counterparts, which manifest monotonically decreasing integral cross sections and negative temperature dependence of the rate coefficients. In this Perspective, we focus on the dynamics of gas-phase bimolecular reactions with submerged barriers, which often involve radicals or ions and are prevalent in combustion, atmospheric chemistry, astrochemistry, and plasma chemistry. The temperature dependence of the rate coefficients for such reactions is often non-Arrhenius and complex, and the corresponding dynamics may also be quite different from those with significant barriers or those completely dominated by capture. Recent experimental and theoretical studies of such reactions, particularly at relatively low temperatures or collision energies, have revealed interesting dynamical behaviors, which are discussed here. The new knowledge enriches our understanding of the dynamics of these unusual reactions.

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Section: Prototypical Reactionsmentioning

confidence: 99%

Section: Prototypical Reactionsmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical Insights into the Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers

Song

Guo

2023

ACS Phys. Chem Au

Self Cite

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“…We note that mode specificity has also been found in other reactions with submerged barriers, including the neutral OH + H2S → H2O + SH 122,123 and OH + CO → H + CO2 reactions 124,125 and ion-molecule OH + + H2 → H + H2O + , 105 H2 + NH2 -→ H -+ NH3 103,104 and H2 + NH2 + → H + NH3 + reactions. 126…”

Section: Mode Specificitymentioning

confidence: 99%

“…110 , at the level of UCCSD(T)-F12b/aug-cc-pVTZ; d: Ref. 126 , at the level of UCCSD(T)-F12a/aug-cc-pVTZ; e: Ref. 101 , at the level of UCCSD(T)-F12b/ aug-cc-pVTZ ; f: Ref.…”

Section: Conclusion and Prospectmentioning

confidence: 99%

Theoretical Insights into Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers

Song

Guo

2023

Preprint

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Much attention has been paid to dynamics of both activated gas-phase bimolecular reactions, which feature monotonically increasing integral cross sections and Arrhenius kinetics, and their barrierless capture counterparts, which manifest monotonically decreasing integral cross sections and negative temperature dependence of the rate coefficients. In this Perspective, we focus on dynamics of gas-phase bimolecular reactions with submerged barriers, which often involve radicals or ions and are prevalent in combustion, atmospheric chemistry, astrochemistry, and plasma chemistry. The temperature dependence of rate coefficients for such reactions is often non-Arrhenius and complex, and the corresponding dynamics may also be quite different from those with significant barriers or those completely dominated by capture. Recent experimental and theoretical studies of such reactions, particularly at relatively low temperatures or collision energies, have revealed interesting dynamical behaviors, which are discussed here. The new knowledge enriches our understanding of dynamics of these unusual reactions.

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Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction

Ding,

Xiang,

et al. 2024

Chemical Physics

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Kinetic and dynamic studies of the NH₂⁺ + H₂ reaction on a high-level ab initio potential energy surface

Abstract: Gas-phase ion-molecule reactions have attracted considerable attention due to their importance in the field of interstellar chemistry, plasma chemistry, combustion chemistry. The reaction of amino radical cation with hydrogen molecule...

Cited by 3 publications

References 63 publications

Theoretical Insights into the Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers

Theoretical Insights into the Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers

Theoretical Insights into Dynamics of Gas-Phase Bimolecular Reactions with Submerged Barriers

Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction

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