A globally accurate potential energy surface of $$\mathrm{HS_2}{(A\,^2A^\prime )}$$ HS 2 ( A 2 A ′ ) and studies on the reaction dynamic of $$\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)$$ H ( 2 S ) + S 2 ( a 1 Δ g )

Song, Yuzhi; Zhang, L. L.; Cao, En; Meng, Qingtian; Ballester, Maikel Y.

doi:10.1007/s00214-017-2067-1

Cited by 9 publications

(4 citation statements)

References 47 publications

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“…Figure 6 displays ICSs as a function of the collision energy for R1 and R2 at j 0 =0, 1, 3, 5, 7, 9. For R1, due to the barrierless PES, the ICS first decreases rapidly and then decreases slowly with the increase of collision energy, which is very similar to other exothermic reactions [62][63][64][65]. In addition to this, the ICSs of R1 are much larger than those of R2, the curve of which is almost parallel to the x-axis.…”

Section: Dynamical Calculationssupporting

confidence: 66%

Dynamics of H(² S) + CH(X ²Π) reactions based on a new CH₂(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

Zhang

Liu

Yue

et al. 2020

J. Phys. B: At. Mol. Opt. Phys.

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A grid of 5285 ab initio points is utilized to construct a 3D potential energy surface (PES) of the system. In the calculation procedure, the aug-cc-pVXZ (X = Q and 5) basis sets with Davidson correction are employed. The reference wave function for the multi-reference configuration interaction calculations is composed of a full valence complete-active-space self-consistent field wave function. In order to get a more accurate PES, the complete basis set (CBS) limit proposal and the many-body expansion form are used, with the total root mean square deviation of the final CBS-PES being 0.0349 eV. Based on the accurate CBS-PES, the stationary points and vibrational energy levels are obtained and examined in detail, which agree well with other theoretical results. Then, utilizing the CBS-PES and quasi-classical trajectory method, the integral cross-sections (ICSs) and rate constants of the → / reactions are calculated. It is found that the present ICSs are in good agreement with other theoretical results, and is the major product channel. For this channel, the rate constants calculated in this work agree well with experimental and other theoretical results in the high-temperature range. It is worth noting that at room temperature, the theoretical results, including the present work, are consistent with each other, but they are all higher (about 7–10 times) than the experimental result, which implies that a new measurement for the rate constant at room temperature is necessary.

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Section: Dynamical Calculationssupporting

confidence: 66%

Dynamics of H(² S) + CH(X ²Π) reactions based on a new CH₂(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

Zhang

Liu

Yue

et al. 2020

J. Phys. B: At. Mol. Opt. Phys.

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“…For analytically representing a global PES, the many-body expansion (MBE) methodology has been extensively used [15,16,[19][20][21][22][23]. In the frame of MBE, each many-body energy term can be further split into two parts.…”

Section: Introductionmentioning

confidence: 99%

A global potential energy surface for the ground electronic state of SSiH

Castro

Ballester

Song

2020

J. Phys. B: At. Mol. Opt. Phys.

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An analytical global potential energy surface for the ground electronic state of SSiH is here reported. The function is based upon ab initio energies calculated at Davidson-corrected multi-reference configuration interaction level with the aug-cc-pV(T + d)Z and aug-cc-pV (Q + d)Z basis sets and subsequently extrapolated to the complete basis set (CBS) limit. The analytical representation follows the Aguado and Paniagua many-body expansion methodology. A total of 2487 ab initio points were used in the fitting. The topological features of the so constructed potential are here discussed. A quasi-classical trajectory study for the SH + Si → SSi + H is carried out using the new function. Excitation function, rate constants and details of the reactive collisions are also discussed.

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“…A recent study has also reported a similar shape in excitation function. 32 Incidentally, both are long-rangedominated collision processes. To rationalize such a dependence, pathways presented in Figure 1 and potential profiles from Figure 2 can be analyzed.…”

Section: The Journal Of Physical Chemistry Amentioning

confidence: 99%

“…We note that in the reaction of H( 2 S) with S 2 (a 1 Δ g ), there are also significant differences when reactants approach in a perpendicular or linear configuration, analogously to the present study. 32 In Figure 6, cross sections for two rotationally excited combinations of reactants are also presented. There, as initial rotational energy increases, the difference between the two regimes mentioned in the previous paragraph becomes negligible.…”

Section: The Journal Of Physical Chemistry Amentioning

confidence: 99%

Quasi-Classical Trajectory Study of NH(³∑^–) + NH(³∑^–) Reactive Collisions

Castro¹,

Poveda

Crispim³

et al. 2019

J. Phys. Chem. A

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A full-dimension quasi-classical trajectory study of collisions between two NH radicals is presented. Interatomic interactions are represented by a previously reported global six-dimensional potential energy surface for singlet electronic state of the N2H2 system. This study suggests that the formation of N2 from the collision of two NH radicals may occur via a one-step (NH + NH → N2 + H + H) or two-step (NH + NH → N2H + H → N2 + H + H) microscopic reaction mechanism. A fast vibrational energy redistribution is observed in the four-body complex in the latter mechanism. Excitation functions are presented and discussed. A variant of the vibrational energy quantum mechanical threshold method was used to correct the zero-point energy leakage in the classical calculations. The influence of reactant’s rotational and vibrational energy on reactivity was investigated by state-specific calculations with one or both reactants excited. Reaction rate constants for the ground and some rotationally excited states are presented using an Arrhenius–Kooij-like functional form.

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A globally accurate potential energy surface of $$\mathrm{HS_2}{(A\,^2A^\prime )}$$ HS 2 ( A 2 A ′ ) and studies on the reaction dynamic of $$\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)$$ H ( 2 S ) + S 2 ( a 1 Δ g )

Cited by 9 publications

References 47 publications

Dynamics of H(² S) + CH(X ²Π) reactions based on a new CH₂(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

Dynamics of H(² S) + CH(X ²Π) reactions based on a new CH₂(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

A global potential energy surface for the ground electronic state of SSiH

Quasi-Classical Trajectory Study of NH(³∑^–) + NH(³∑^–) Reactive Collisions

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A globally accurate potential energy surface of $$\mathrm{HS_2}{(A\,^2A^\prime )}$$ HS 2 ( A 2 A ′ ) and studies on the reaction dynamic of $$\mathrm{H}(^2\mathrm{S})+\mathrm{S_2}(a\,^1{\varDelta }_g)$$ H ( 2 S ) + S 2 ( a 1 Δ g )

Cited by 9 publications

References 47 publications

Dynamics of H(2 S) + CH(X 2Π) reactions based on a new CH2(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

Dynamics of H(2 S) + CH(X 2Π) reactions based on a new CH2(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

A global potential energy surface for the ground electronic state of SSiH

Quasi-Classical Trajectory Study of NH(3∑–) + NH(3∑–) Reactive Collisions

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Product

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Dynamics of H(² S) + CH(X ²Π) reactions based on a new CH₂(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

Dynamics of H(² S) + CH(X ²Π) reactions based on a new CH₂(${\tilde{X}}^{3}A^{\prime\prime} $) surface via extrapolation to the complete basis set limit

Quasi-Classical Trajectory Study of NH(³∑^–) + NH(³∑^–) Reactive Collisions