Rotational and vibrational state distributions of NaH in the reactions of Na(4S2,3D2,and6S2) with H2: Insertion versus harpoon-type mechanisms

Chang, Yuan‐Pin; Hsiao, Ming-Kai; Liu, Dean-Kuo; Lin, King‐Chuen

doi:10.1063/1.2939570

Cited by 18 publications

(7 citation statements)

References 44 publications

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“…The reactions of excited-state alkali atoms with hydrogen molecule have received much attention because of their unique advantages for studying non-adiabatic processes in reaction dynamics. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] As the most intriguing characteristic, the alkali-hydrogen reactions are highly endoergic in their ground state. The energy to initiate the reaction is easily achieved via electronic excitation of the alkali atom, therefore the transitions of electronic states necessarily occur when the reaction proceeds from the excited entrance valley to the ground exit valley.…”

Section: Introductionmentioning

confidence: 99%

Non-adiabatic quantum dynamical studies of Na ( 3 p ) + HD ( ν = 1 , j = 0 ) → NaH / NaD + D / H reaction*

Wen¹,

Buren²,

Chen³

2019

Chinese Phys. B

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Non-adiabatic dynamical calculations are carried out for the Na ( 3 p ) + HD ( ν = 1 , j = 0 ) → NaH / NaD + D / H reaction on the diabatic potential energy surfaces of Wang et al. (Sci. Rep. 2018, 8, 17960) by using the time-dependent wave packet method. The state-to-state integral cross sections and differential cross sections of two reaction channels (NaH/NaD+D/H) are calculated for collision energy up to 0.4 eV. The cross section branching ratio indicates that the dominant reaction channel changes from NaD+H to NaH+D when the collision energy is larger than 0.227 eV. The products from two reaction channels both prefer to form in vibrationally cold but rotationally hot states, and they both tend to forward scattering.

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Section: Introductionmentioning

confidence: 99%

Non-adiabatic quantum dynamical studies of Na ( 3 p ) + HD ( ν = 1 , j = 0 ) → NaH / NaD + D / H reaction*

Wen¹,

Buren²,

Chen³

2019

Chinese Phys. B

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“…The NaH 2 presents a simple prototype of such collision systems, and numerous experimental results 15–22 about the collisions between excited sodium atom and hydrogen molecule are available. Botschwina et al .…”

Section: Introductionmentioning

confidence: 99%

“…This experiment showed the formation of NaH via the Na(3p) + H 2 reaction follows a two-step mechanism, which is opposite to the direct reaction of Na(4p) + H 2. In 2008, Chang and co-workers 22 studied the rotational and vibrational state distributions of NaH in the reactions of high exited states Na(4 2 S, 3 2 D and 6 2 S) with H 2 by using the pump-probe technique. The authors concluded that the Na(6 2 S) reaction has a dramatically reduced ionization energy, and the corresponding reaction pathway maybe prefer a harpoon model via a near collinear configuration.…”

Section: Introductionmentioning

confidence: 99%

New diabatic potential energy surfaces of the NaH2 system and dynamics studies for the Na(3p) + H2 → NaH + H reaction

Wang

Yang

Yuan

et al. 2018

Sci Rep

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The Na(3p) + H2(X1Σg+) → NaH(X1Σ+) + H(2S) reaction plays an important role in the field of diabatic reaction dynamics. A set of new diabatic potential energy surfaces (PESs) of the NaH2 system are structured, which include the diabatic coupling between the lowest two adiabatic states. The electronic structure calculations are performed on the multi-reference configuration interaction level with the cc-pwCVQZ and aug-cc-PVQZ basis sets for Na and H atoms. 32402 geometries are chosen to construct the diabatic data by a unitary transformation based on the molecular property method. The diabatic matrix elements of , and () are fitted by the artificial neural network model. The spectroscopic constants of diatoms obtained from the present PESs are consistent with the experimental data. The topographical and intersection characteristics of the and surfaces are discussed. Based on the new PESs, the time-dependent quantum wave packet calculations are carried out to study the reaction mechanism of the title reaction in detail.

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“…[3][4][5][6][7][8][9], Rb (Refs. [19][20][21][22] and Li (Refs. 12-18) via a collinear approach geometry.…”

Section: Introductionmentioning

confidence: 99%

Quasiclassical trajectory calculations for Li(22PJ) + H2 → LiH(X1Σ+) + H: Influence by vibrational excitation and translational energy

Hsiao

Lin

Hung

2011

The Journal of Chemical Physics

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Ab initio potential energy surfaces and the corresponding analytical energy functions of the ground 1A' and excited 2A' states for the Li(2(2)P) plus H(2) reaction are constructed. Quasiclassical trajectory calculations on the fitted energy functions are performed to characterize the reactions of Li(2(2)P) with H(2)(v = 0, j = 1) and H(2)(v = 1, j = 1) as well as the reaction when the vibrational energy is replaced by collision energy. For simplicity, the transition probability is assumed to be unity when the trajectories go through the crossing seam region and change to the lower surface. The calculated rotational distributions of LiH(v = 0) for both H(2)(v = 0, j = 1) and H(2)(v = 1, j = 1) reactions are single-peaked with the maximum population at j' = 7, consistent with the previous observation. The vibrational excitation of H(2)(v = 1) may enhance the reaction cross section of LiH(v' = 0) by about 200 times, as compared to a result of 93-107 reported in the experimental measurements. In contrast, the enhancement is 3.1, if the same amount of energy is deposited in the translational states. This endothermic reaction can be considered as an analog of late barrier. According to the trajectory analysis, the vibrational excitation enlarges the H-H distance in the entrance channel to facilitate the reaction, but the excess energy may not open up additional reaction configuration.

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Rotational and vibrational state distributions of NaH in the reactions of Na(4S2,3D2,and6S2) with H2: Insertion versus harpoon-type mechanisms

Cited by 18 publications

References 44 publications

Non-adiabatic quantum dynamical studies of Na ( 3 p ) + HD ( ν = 1 , j = 0 ) → NaH / NaD + D / H reaction*

Non-adiabatic quantum dynamical studies of Na ( 3 p ) + HD ( ν = 1 , j = 0 ) → NaH / NaD + D / H reaction*

New diabatic potential energy surfaces of the NaH2 system and dynamics studies for the Na(3p) + H2 → NaH + H reaction

Quasiclassical trajectory calculations for Li(22PJ) + H2 → LiH(X1Σ+) + H: Influence by vibrational excitation and translational energy

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