A new potential energy surface for the H2S system and dynamics study on the S(1D) + H2(X1Σg+) reaction

Yuan, Jiuchuang; He, Di; Chen, Maodu

doi:10.1038/srep14594

Cited by 18 publications

(10 citation statements)

References 42 publications

(98 reference statements)

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“…The TDWP method has been successfully applied to study the reaction dynamics in many reactive systems 29 – 35 . The theory of the TDWP method has been extensively described in previous work 36 , 37 .…”

Section: Methodsmentioning

confidence: 99%

Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

Yuan

Chen

2017

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The non-adiabatic state-to-state dynamics of the Li(2p) + H2 → LiH + H reaction has been studied using the time-dependent wave packet method, based on a set of diabatic potential energy surfaces recently developed by our group. Integral cross sections (ICSs) can be increase more than an order of magnitude by the vibrational excitation of H2, whereas the ICSs are barely affected by the rotational excitation of H2. Moreover, ICSs of the title reaction with vibrationally excited H2 decrease rapidly with increasing collision energy, which is a typical feature of non-threshold reaction. This phenomenon implies that the title reaction can transformed from an endothermic to an exothermic reaction by vibrational excitation of H2. With the increase of the collision energy, the sideways and backward scattered tendencies of LiH for the Li(2p) + H2(v = 0, j = 0, 1) → LiH + H reactions are enhanced slightly, while the backward scattering tendency of LiH for the Li(2p) + H2(v = 1, j = 0) → LiH + H reaction becomes remarkably weakened. For the reaction with vibrationally excited H2 molecule, both direct and indirect reaction mechanism exist simultaneously.

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Section: Methodsmentioning

confidence: 99%

Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

Yuan

Chen

2017

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“…To test further the performance of the SQM scheme for molecular systems involving third-row atoms, we have extrapolated the structural parameters of SH 2 and SO 2 obtained at the CCSD(T)/AV( X + d )Z level of theory. The results are displayed in Tables and , jointly with experimental ,, and theoretical − ,, reference data. Similar to H 3 + , H 2 O, and CH 2 O, both SQM( x , x + 1) and c-SQM( x , x + 1) results are seen to outperform the raw ab initio values obtained for the HS and SO bond distances when compared with the experimental data, regardless of the ( x , x + 1) pair under consideration.…”

Section: Resultsmentioning

confidence: 99%

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

2021

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Two variants of a successive quadratic minimization method (SQM and c-SQM) are suggested to calculate the structural properties of molecular systems at the complete basis set (CBS) limit. When applied to H3 +, H2O, CH2O, SH2, and SO2, they revealed CBS/(x 1, x 2) structural parameters that significantly surpass the raw ones calculated at the x 2 basis set level. Such a performance has also been verified for the intricate case of the water dimer. Because the c-SQM method is system specific, thus showing somewhat enhanced results relative to the general SQM protocol, it can be of higher cost depending on the level of calibration used. Yet, it hardly surpasses the general quality of the results obtained with the cost-effective SQM method. Since the number of cycles required to reach convergence is relatively small, both schemes are simple to use and easily adaptable to any of the existing extrapolation schemes for the Hartree–Fock and correlation energies.

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“…The TDWP method is a powerful tool to calculate initial state selected reactive collision and has been applied widely in many reactions144647484950. A brief introduction of TDWP method which used here is given in this work and the detailed discussions can be found in relevant literature4849.…”

Section: Methodsmentioning

confidence: 99%

Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p) + H2(X1Σ+g) → LiH(X1Σ+) + H reaction

Yuan

et al. 2016

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The global diabatic potential energy surfaces which are correlated with the ground state 1A′ and the excited state 2A′ of the Li(2p) + H2 reaction are presented in this study. The multi-reference configuration interaction method and large basis sets (aug-cc-pVQZ for H atom and cc-pwCVQZ for Li atom) were employed in the ab initio single-point energy calculations. The diabatic potential energies were generated by the diabatization scheme based on transition dipole moment operators. The neural network method was utilized to fit the matrix elements of the diabatic energy surfaces, and the root mean square errors were extremely small (3.69 meV for , 5.34 meV for and 5.06 meV for ). The topographical features of the diabatic potential energy surfaces were characterized and the surfaces were found to be sufficiently smooth for the dynamical calculation. The crossing seam of the conical intersections between the and surfaces were pinpointed. Based on this new analytical diabatic potential energy surfaces, time-dependent wave packet calculation were conducted to investigate the mechanism of the title reaction. At low collision energies, the product LiH molecule tends to forward scattering, while at high collision energies, the forward and backward scatterings exist simultaneously.

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A new potential energy surface for the H2S system and dynamics study on the S(1D) + H2(X1Σg+) reaction

Cited by 18 publications

References 42 publications

Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

Influence of rovibrational excitation on the non-diabatic state-to-state dynamics for the Li(2p) + H2 → LiH + H reaction

Optimized Structural Data at the Complete Basis Set Limit via Successive Quadratic Minimizations

Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p) + H2(X1Σ+g) → LiH(X1Σ+) + H reaction

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