Effects of reagent vibration on stereodynamical information of the reaction S(1D)+H2(v=0–3, j=0)→SH+H

To investigate the effect of a reagent's rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory (QCT) method on the 3 A ′′ and 3 A ′ potential energy surfaces (PESs). The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections (PDDCSs), the angular distributions of product' rotational momentum are discussed at one fixed collision energy. Effects of reagents' rotational excitation on the reaction do exist regularly.

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INVESTIGATION OF THE EXCHANGE REACTIONH + H^′S → HS + H^′ON THE¹A^′STATE POTENTIAL ENERGY SURFACE

Xie

Wang

2013

J. Theor. Comput. Chem.

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The quantum time dependent wave packet (TDWP) and quasiclassical trajectory (QCT) calculations were carried out to study the exchange reaction H(2S) + H′S(2Π) → HS(2Π) + H′(2S) on the 1A′ potential energy surface (PES). The integral cross sections of the H + H′S (v = j = 0) → HS + H′ reaction calculated by the two methods were presented. The results reveal that the integral cross sections (ICS) decrease with the collision energy increasing. The result of the QCT calculations is reasonably consistent with the time-dependent wave packet. Moreover, the differential cross sections (DCS) were calculated by the QCT method at the four different collision energies, which display a forward–backward symmetry. A long-lifetime H2S intermediate complex of the exchange reaction was found according to the trajectories. In the stereodynamics investigation, the polar and dihedral angle distribution functions were calculated, which have the distinct oscillations. The oscillations could be attributed to the deep well on the 1A′ PES. However, based on the polar-angle and dihedral angle distribution functions, it could be predicted that the main product rotational angular momentum preferentially point to the positive or negative direction of y-axes.

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Effects of reagent vibration on stereodynamical information of the reaction S(1D)+H2(v=0–3, j=0)→SH+H

Cited by 4 publications

References 31 publications

Time-dependent wave packet state-to-state quantum dynamics study of the abstraction reaction S(3P)+H2(v=0, j=0) on 13A″ electronic state

Time-dependent wave packet state-to-state quantum dynamics study of the abstraction reaction S(3P)+H2(v=0, j=0) on 13A″ electronic state

Effects of a reagent's rotational and vibrational excitations on reaction O(³P) +H₂(ν= 0, 3,j= 0, 3, 5, 7, 9, 12, 15) → OH + H

INVESTIGATION OF THE EXCHANGE REACTIONH + H^′S → HS + H^′ON THE¹A^′STATE POTENTIAL ENERGY SURFACE

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Effects of reagent vibration on stereodynamical information of the reaction S(1D)+H2(v=0–3, j=0)→SH+H

Cited by 4 publications

References 31 publications

Time-dependent wave packet state-to-state quantum dynamics study of the abstraction reaction S(3P)+H2(v=0, j=0) on 13A″ electronic state

Time-dependent wave packet state-to-state quantum dynamics study of the abstraction reaction S(3P)+H2(v=0, j=0) on 13A″ electronic state

Effects of a reagent's rotational and vibrational excitations on reaction O(3P) +H2(ν= 0, 3,j= 0, 3, 5, 7, 9, 12, 15) → OH + H

INVESTIGATION OF THE EXCHANGE REACTIONH + H′S → HS + H′ON THE1A′STATE POTENTIAL ENERGY SURFACE

Contact Info

Product

Resources

About

Effects of a reagent's rotational and vibrational excitations on reaction O(³P) +H₂(ν= 0, 3,j= 0, 3, 5, 7, 9, 12, 15) → OH + H

INVESTIGATION OF THE EXCHANGE REACTIONH + H^′S → HS + H^′ON THE¹A^′STATE POTENTIAL ENERGY SURFACE