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Gao, Shoubao; Zhang, Lulu; Song, Yuzhi; Meng, Qingtian

doi:10.1016/j.cplett.2016.03.052

Cited by 23 publications

(10 citation statements)

References 47 publications

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“…The total QCT ICS is displayed in Figure . As expected for a barrierless PES, when the collision energies are ≤0.3 eV, the value of ICS is very large, while, as the collision energy increases, the ICS rapidly decreases, which is very similar to other exothermic reactions. − In order to better understand the above conclusions, the ICS is divided into two parts: one is direct ICS coming from type-I reaction trajectories, and the other is indirect ICS coming from type-II reaction trajectories. Clearly, in Figure , the two ICSs have very different energy dependencies.…”

Section: Resultsmentioning

confidence: 59%

Globally Accurate Potential Energy Surface for HCS(A²A″) by Extrapolation to the Complete Basis Set Limit

et al. 2018

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A global potential energy surface (PES) representation of the C(P) + SH(X Π) → H(S) + CS(a Π) system is developed by fitting plenty of precise energies obtained through the ab initio calculation with aug-cc-pV QZ and aug-cc-pV5Z basis sets via extrapolation to the complete basis set limit. The topographical characteristics of the PES are examined in detail, and it is found that they agree well with previous calculations available in the literature. By utilizing the PES of HCS(AA″), the corresponding reaction is investigated using the quasi-classical trajectory (QCT) method in the collision energy range of 0.08-1.0 eV. The minimum energy paths (MEPs) calculated on the basis of the present PES indicate that the C(P) + SH(X Π) → H(S) + CS(a Π) reaction is exothermic, with the exothermicity ∼0.204 eV. The calculation for the capture time indicates that the reaction is mainly governed by the indirect mechanism at the lower collision energy, while, for higher collision energy, the direct mechanism is in coexistence with the indirect mechanism, and the latter one plays a dominant role.

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Section: Resultsmentioning

confidence: 59%

Globally Accurate Potential Energy Surface for HCS(A²A″) by Extrapolation to the Complete Basis Set Limit

et al. 2018

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“…Gao et al . found in these studies that the Li 2 rotation hinders the reaction 29 and that the Coriolis coupling effect plays an important role in the H+Li 2 process 30 . Recently, Yuan et al .…”

Section: Introductionmentioning

confidence: 95%

“…28 published a PES with 3726 points calculated using the multireference configuration interaction (MRCI) method, and they subsequently investigated the integral cross sections (ICS) 29 and also the integral Coriolis coupling cross sections 30 . Gao et al .…”

Section: Introductionmentioning

confidence: 99%

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

Vila

Ribeiro

Macedo

et al. 2018

Sci Rep

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A thorough time-independent quantum scattering study is performed on a benchmark potential energy surface for the H+Li2 reaction at the fundamental electronic state. Integral and differential cross sections are calculated along with thermal rate coefficients until convergence is reached. Our findings show that vibrational and rotational excitations of the reactant hinder reactivity, though for the latter a considerable reaction promotion was spotted as we increase the reactant rotational quantum number until the critical value of j = 4. Such a promotion then begins to retract, eventually becoming an actual inhibition for larger j. In a straightforward manner, the concept of time-independent methods implemented in this study allowed this accurate state-to-state analysis. Furthermore, a nearly isotropic behaviour of the scattering is noted to take place from the angular point of view. Remarkably, our computational protocol is ideally suited to yield converged thermal rate coefficients, revealing a non-Arrhenius pattern and showing that J-shifting approach fails to describe this particular reaction. Our results, when compared to previous and independent ones, reinforce the latest theoretical reference for future validation in the experimental field.

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“…Chu et al [17] have examined the role of CC effect in the ion-molecule reaction by the time-dependent wave-packet scattering method [26][27][28], and illustrated that it can influence dynamical properties of poly-atomic molecular reactions. Gao et al [18] have performed the quantum dynamic calculation of the…”

Section: Introductionmentioning

confidence: 99%

Quantum wave-packet studies on ion–molecule reaction with and without Coriolis-coupling effect

Wang

Gao

et al. 2019

Can. J. Phys.

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The time-dependent quantum scattering calculation with Chebyshev wave packet propagation scheme has been carried out based on an accurate electronic potential energy surface of H2O+(X4A″). Due to the influence of the deep potential well, the reaction probability of [Formula: see text] shows resonance structures regardless of the Coriolis-coupling (CC) effect or centrifugal sudden (CS) approximation. In the range of collision energy 0.0–1.0 eV, the integral cross section obtained by the CS approximation calculation is smaller than that by the CC calculation, which indicates that the CC effect plays a significant role in the title reaction.

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Coriolis coupling effects in the H+Li2(X1Σg+)→<

Cited by 23 publications

References 47 publications

Globally Accurate Potential Energy Surface for HCS(A²A″) by Extrapolation to the Complete Basis Set Limit

Globally Accurate Potential Energy Surface for HCS(A²A″) by Extrapolation to the Complete Basis Set Limit

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

Quantum wave-packet studies on ion–molecule reaction with and without Coriolis-coupling effect

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Coriolis coupling effects in the H+Li2(X1Σg+)→<

Cited by 23 publications

References 47 publications

Globally Accurate Potential Energy Surface for HCS(A2A″) by Extrapolation to the Complete Basis Set Limit

Globally Accurate Potential Energy Surface for HCS(A2A″) by Extrapolation to the Complete Basis Set Limit

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

Quantum wave-packet studies on ion–molecule reaction with and without Coriolis-coupling effect

Contact Info

Product

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Globally Accurate Potential Energy Surface for HCS(A²A″) by Extrapolation to the Complete Basis Set Limit

Globally Accurate Potential Energy Surface for HCS(A²A″) by Extrapolation to the Complete Basis Set Limit