Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D2 reaction

Chu, Tianshu; Han, Keli; Hankel, Marlies; Balint‐Kurti, Gabriel G.

doi:10.1063/1.2735624

Cited by 24 publications

(26 citation statements)

References 44 publications

(59 reference statements)

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“…Calculations for all angular momenta, from J ) 0 up to 25, were done for the H + D 2 (V ) 0, j ) 0) f HD(V′, j′) + D reaction using the ABC code and the MAD-WAVE3 code with reactant Jacobi coordinates, giving rise to the DCSs shown in Figure 1. Similar calculations were carried out recently by Chu et al 99 and are used here as a benchmark to check the accuracy of the method. The "exact" reactant wave packet (reac-WP) calculations presented here include all possible Ω projections and required 6000 iterations to be converged.…”

Section: A H + D 2 Collision In Reactantmentioning

confidence: 97%

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

et al. 2009

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The state-to-state differential cross sections for some atom + diatom reactions have been calculated using a new wave packet code, MAD-WAVE3, which is described in some detail and uses either reactant or product Jacobi coordinates along the propagation. In order to show the accuracy and efficiency of the coordinate transformation required when using reactant Jacobi coordinates, as recently proposed [ J. Chem. Phys. 2006 , 125 , 054102 ], the method is first applied to the H + D(2) reaction as a benchmark, for which exact time-independent calculations are also performed. It is found that the use of reactant coordinates yields accurate results, with a computational effort slightly lower than that when using product coordinates. The H(+) + D(2) reaction, with the same masses but a much deeper insertion well, is also studied and exhibits a completely different mechanism, a complex-forming one which can be treated by statistical methods. Due to the longer range of the potential, product Jacobi coordinates are more efficient in this case. Differential cross sections for individual final rotational states of the products are obtained based on exact dynamical calculations for some selected total angular momenta, combined with the random phase approximation to save the high computational time required to calculate all partial waves with very long propagations. The results obtained are in excellent agreement with available exact time-independent calculations. Finally, the method is applied to the Li + HF system for which reactant coordinates are very well suited, and quantum differential cross sections are not available. The results are compared with recent quasiclassical simulations and experimental results [J. Chem. Phys. 2005, 122, 244304]. Furthermore, the polarization of the product angular momenta is also analyzed as a function of the scattering angle.

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Section: A H + D 2 Collision In Reactantmentioning

confidence: 97%

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

et al. 2009

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“…In quantum dynamics scattering calculations, using either the reactant or the product Jacobi coordinates, the Hamiltonian operator for a benchmark chemical system, consisting of one atom and one diatomic molecule, is given by,

\hat{H} = - \frac{ℏ^{2}}{2 μ_{R}} \frac{\partial^{2}}{\partial R^{2}} - \frac{ℏ^{2}}{2 μ_{r}} \frac{\partial^{2}}{\partial r^{2}} + V (\hat{R}, \hat{r}) + \frac{{\hat{j}}^{2}}{2 μ_{r} r^{2}} + \frac{{\hat{L}}^{2}}{2 μ_{R} R^{2}}

…”

Section: The Cs Approximations and The Dynamical Methodsmentioning

confidence: 99%

The validities of centrifugal sudden approximations in chemical reaction dynamics

Chu

Liang

et al. 2015

Int J of Quantum Chemistry

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In this review article, we discuss and analyze the validities of centrifugal sudden (CS) approximations in chemical reactions, with emphasis on the recent progress in the comparison studies of close-coupling and CS approximations in chemical dynamics both adiabatically and nonadiabatically. All these relevant studies are performed using the time-dependent wave packet approach, focusing on several typical and benchmark chemical reactions, for example, the triatomic adiabatic ionmolecule reactions of Ne

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“…A recent study on comparison of the results from calculations including the full Coriolis coupling and those using the centrifugal sudden approximation demonstrates that both the energy dependence and the angular dependence of the calculated cross sections are extremely sensitive to the Coriolis coupling, thus emphasizing the importance of including it correctly in an accurate state-to-state calculation. 65 The F( 2 P 3/2 , 2 P 1/2 )þH 2 …”

Section: Hþd 2 Reactionmentioning

confidence: 99%

Coriolis coupling and nonadiabaticity in chemical reaction dynamics

2010

J Comput Chem

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The nonadiabatic quantum dynamics and Coriolis coupling effect in chemical reaction have been reviewed, with emphasis on recent progress in using the time-dependent wave packet approach to study the Coriolis coupling and nonadiabatic effects, which was done by K. L. Han and his group. Several typical chemical reactions, for example, H+D(2), F+H(2)/D(2)/HD, D(+)+H(2), O+H(2), and He+H(2)(+), have been discussed. One can find that there is a significant role of Coriolis coupling in reaction dynamics for the ion-molecule collisions of D(+)+H(2), Ne+H(2)(+), and He+H(2)(+) in both adiabatic and nonadiabatic context.

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Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D2 reaction

Cited by 24 publications

References 44 publications

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

The validities of centrifugal sudden approximations in chemical reaction dynamics

Coriolis coupling and nonadiabaticity in chemical reaction dynamics

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Coriolis coupling effects in the calculation of state-to-state integral and differential cross sections for the H+D2 reaction

Cited by 24 publications

References 44 publications

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples

The validities of centrifugal sudden approximations in chemical reaction dynamics

Coriolis coupling and nonadiabaticity in chemical reaction dynamics

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Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H⁺ + D₂ and Li + HF Examples