Time-dependent wave packet calculation of the LiH + H reactive scattering on a new potential energy surface

Prudente, Frederico V.; Marques, Jorge M. C.; Maniero, A M

doi:10.1016/j.cplett.2009.04.016

Cited by 37 publications

(79 citation statements)

References 35 publications

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“…It was given by Prudente et al, 7 who fitted a set of accurate ab initio points to many body polynomial expansion in the Murrel-Carter-Farantos-Huxley-Varandas functional form.…”

Section: Computing Schemementioning

confidence: 99%

“…The results showed that there is no energy barrier for the H+HLi reaction in either of collinear (180 0 ) and perpendicular (90 0 ) approaches and the endoergicity of the H 2 +Li reaction is better overcome by high vibrational energy of H 2 molecules ( ) than by high collision energy. Recently, Prudente et al 7 improved the PES of Dunne et al 5 by performing accurate ab initio full configuration interaction (FCI) calculations and fitting them to a slightly modified analytical DMJ function. At the same time Wernli et al 8 provided a three-dimensional PES for the LiH 2 system and refered that there is no energy barrier along the reaction path which agrees with that of Dunne, 5 Kim 6 and Prudente 7 but opposite to that of Clarke.…”

Section: 2mentioning

confidence: 99%

“…[3][4][5][6][7][8][9][10][11][12][13] The pioneer work can be traced to Clarke et al, 3 where they firstly calculated the adiabatic LiH 2 potential energy surface using the spin-coupled valence bond (SCVB) non-orthogonal configuration interaction (CI) method, and found that cold LiH molecules can be depleted by reactive encounters with H atom at low collision energy. they also reported that there is a small barrier with the height of about 0.04 eV.…”

Section: 2mentioning

confidence: 99%

“…They indicated that the H+HLi reaction is a barrierless reaction. Recently, Prudente et al 7 performed the calcu-…”

mentioning

confidence: 99%

“…As we know, there are very rare reports for the title reaction vector properties which can provide the valuable information about chemical reaction stereo-dynamics. In order to shed light on investigating the title reaction dynamics, we present a quasi-classical trajectory (QCT) calculations to study the influence of the collision energy for the reaction H+HLi → H 2 +Li based on a new analytical PES reported by Prudente et al 7 named PMM PES. The paper is organized in the following way: In Sec.…”

mentioning

confidence: 99%

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Investigation of Stereo-dynamic Properties for the Reaction H+HLi by Quasi-classical Trajectory Approach

Wang¹,

Zhang²,

Jiang³

et al. 2012

Bulletin of the Korean Chemical Society

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Quasi-classical trajectory (QCT) calculations of H+HLi reaction have been carried out on a new potential energy surface of the ground state reported by Prudente et al. [Chem. Phys. Lett. 2009, 474, 18]. The four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame at various collision energies. The reaction probability for the depletion channel has been studied over a wide collision energy range. It has been found that the collision energy decreases remarkably reaction probability, which shows the expected behavior of the title reaction belonging to an exothermic barrierless reaction. The results are in good agreement with previous RMP results. The P(θ r ), P(φ r ) and P(θ r , φ r ) distributions, the k−k'− j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. The average rotational alignment factor as a function of collision energy is also calculated. The results indicate that the collision energy has a great influence on the polarization of the product rotational angular momentum vector j'.

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“…It was given by Prudente et al, 7 who fitted a set of accurate ab initio points to many body polynomial expansion in the Murrel-Carter-Farantos-Huxley-Varandas functional form.…”

Section: Computing Schemementioning

confidence: 99%

Section: 2mentioning

confidence: 99%

Section: 2mentioning

confidence: 99%

“…They indicated that the H+HLi reaction is a barrierless reaction. Recently, Prudente et al 7 performed the calcu-…”

mentioning

confidence: 99%

mentioning

confidence: 99%

See 3 more Smart Citations

Investigation of Stereo-dynamic Properties for the Reaction H+HLi by Quasi-classical Trajectory Approach

Wang¹,

Zhang²,

Jiang³

et al. 2012

Bulletin of the Korean Chemical Society

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Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH

Wang

et al. 2013

Int J of Quantum Chemistry

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We present a detailed quasiclassical trajectory (QCT) study of the dynamics corresponding to the reaction H 1 LiH v50210; j50 ð Þ proceeding via depletion and H-exchange paths on a new potential energy surface of the electronic ground state. The effects of collision energy and reagent initial vibrational excitation on the reaction probability and cross sections are studied over a wide range of collision energies. The QCT-calculated reaction probability and cross sections are in good agreement with previous time-dependent wave packet results. More importantly, we found that the vibrational excitation of LiH molecule inhibits the LiH depletion reaction, whereas it promotes the H-exchange reaction. In addition, the differential cross sections calculated for the depletion reaction at different collision energies and excitation states indicate a strong forward scattering of the product molecule H 2 .

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Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + H2

Sha¹,

Yuan²,

Meng³

et al. 2013

Chem. Res. Chin. Univ.

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Time-dependent wave packet calculation of the LiH + H reactive scattering on a new potential energy surface

Cited by 37 publications

References 35 publications

Investigation of Stereo-dynamic Properties for the Reaction H+HLi by Quasi-classical Trajectory Approach

Investigation of Stereo-dynamic Properties for the Reaction H+HLi by Quasi-classical Trajectory Approach

Influence of collision energy and reagent vibrational excitation on the dynamics of the reaction H + LiH

Influence of early-staged energy barrier on stereodynamics of reaction of LiH(ν=0, j=0)+H→Li + H2

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