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

Accurate potential energy surfaces for the first two lowest electronic states of the Li (2p) + H2 reaction

“…Several 3D-PESs for the ground-state (1 2 A 0 ) of the LiH 2 system have been well constructed in the past decade [13][14][15][16][17][18] and been used for dynamics studies. [19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] The reaction, Li (2p) + H 2 / H + LiH (X), is endoergic by 1624 cm À1 . 20 The reaction of Li (2s) + H 2 / H + LiH (X) on the ground state requires an amount of energy for initiation.…”

A new potential energy surface for the ground electronic state of the LiH2 system, and dynamics studies on the H(2S) + LiH(X1Σ+) → Li(2S) + H2(X1Σg+) reaction

“…The H + LiH reaction is considered as an important pathway of the LiH depletion [4,5]. For these reasons, a flurry of studies have been carried out on LiH2 chemical system during the past decade [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29]. The LiH2 system is the simplest form of the alkali metal-dihydrogen partners containing only five electrons which offers a good research object to nonadiabatic transition study.…”

“…The small difference between the two PESs is the early-staged energy barrier on Prudente PES [18], which doesn't exist on Wernli PES [17]. Due to the difference, the physical pictures obtained from the two PESs were obviously different especially at low collision energy [29]. Therefore, for the title reaction, a more accurate PES is needed to obtain the reasonable dynamics results.…”

“…For these reasons, a flurry of studies have been carried out on the LiH 2 chemical system during the past decade. [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] To study the reaction dynamics, it is necessary to construct the potential energy surface (PES), which describes the interactions of the molecular system. In the past decade, several three-dimensional ground-state ( 2 A 0 ) PESs of the LiH 2 system 10,13,17,18,26 have been constructed to investigate the dynamics of the reactive processes.…”

“…The reaction probabilities calculated onPrudente PES[18] are significantly different from the other two results, because on the PES there exists an early-staged energy barrier[29]. For comparison purposes, the reaction probabilities obtained on Prudente PES [18] and Wernli PES [17] using TDWP method are also shown in Figure 4.…”