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Moreover, taking into account the zero point energies of H 2 0. The threshold increases at large J value due to the increasing centrifugal barrier. Moreover, the reaction probabilities decrease and the resonance structures become less pronounced as J value increasing, which is attributed to the large centrifugation potential leads to more Na atoms entrance the product channel without the well, thus the lifetime of complex becomes shorter.

In the TDWP calculations, the maximum J value is calculated up to 70, which can ensure the convergence of integral cross sections ICSs and differential cross sections DCSs when the collision energy is below 1. The ICSs curves are relatively smooth, compared with the oscillating reaction probability curves.

The total ICS value steeply rises at the selected energy region, and the six vibrational excitation channels of the NaH molecule are opened successively. The ICSs of vibrational excitation states keep growth at the collision energy below 1. The ground vibrational state ICS rises up to the collision energy reaches 0.

It implies more energy are transformed into the internal energy of the NaH molecule, and the product are excited to higher vibrational states. Furthermore, the product rotational distribution for three selected collision energies 0. It can be seen that the rotational states of the product NaH molecule are inverted in all vibrational levels, and the range of rotational quantum number of the product NaH molecule becomes broader with increase of the collision energy. Since more energies can be transferred into the internal energy of the NaH molecule.

In all cases, as vibrational quantum increases, the peak of rotational states distribution shifts to lower rotational quantum number. This is because the total energy is constant, and the internal energy shifts from rotation to vibration with increasing vibrational level. The DCS gives the product angular distribution of a reaction. It is clear that the product NaH molecule tends to be forward scattered, which implies that the product NaH molecule prefers moving toward the initial direction of the reactant Na atom.

This forward bias means that the reaction is dominated by the formation of short-lived complex. With the collision energy increasing, the forward scattered becomes more obvious due to the proportion of direct reactive mechanism increases at a high collision energy. The diabatic matrix elements are generated by the transformation of ab initio data based on the molecular property method.

The spectroscopic constants of diatoms calculated on the new diabatic PESs are consistent with the experimental results. The dynamics results show the reaction threshold is consistent with the endothermicity obtained from the diabatic PESs. There exist some oscillation structures on the reaction probability curves due to the complex forming in the potential well. The total ICS steeply rises when the collision energy below 1. In addition, the product NaH molecule tends to be forward scattered, and the forward bias becomes more obvious with increase of the collision energy.

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As we know, there is no available experimental study which can directly examine the present results. We anticipate our studies could serve as a reference of future experiments for the title reaction. Several diabatization methods 35 , 36 , 37 , 38 , 39 , 40 , 41 , 42 have been developed, and the most important step is to obtain the transformation matrix between the diabatic and adiabatic representations. An effective transformation approach with less calculation burden is to use appropriate molecular properties associated with the transition of electronic states to construct the matrix, and the dipole moment is selected for the NaH 2 system.

A brief description about the diabatization scheme is presented below. The energy matrix elements at the diabatic representation is calculated as follows. A total of geometries are selected to structure the diabatic energy matrix in the Jacobi coordinates. The energy points are defined by 0. The energies in the diabatic representation are constructed by combining the adiabatic data with the diabatic transformation based on molecular property method.

The NN method is an excellent tool to accurately establish PES, and has been used to numerous reactive systems 44 , 45 , 46 , 47 , 48 , 49 , The feed-forward NN is employed in this work. The output signal of a neuron can be presented as. The linear function as the transfer function f x in the output layer, and the hyperbolic tangent function is chosen in the two hidden layers, which is written as.

The permutation invariant polynomials 51 , 52 are used in the fitting of each diabatic term. The final fitting energy can be expressed as. I k are input data after corresponding geometries preprocessing. It is obvious that the calculated results are good agreement with the experimental values. This method is effective to treat the diabatic transition between two electronic states, and only an online involved the main equations is presented below. J and j are the total and H 2 molecular angular momentums. The reactant coordinate based method is used to obtain the S-matrix at the product channel, which is developed by Sun et al.

The states resolved reaction probability can be calculated by. Lin, K. State-selective reaction of excited potassium atom with hydrogen molecule. Chang, H. Liu, D. Wong, T. Chen, M. Electronic to vibrational energy transfer between Rb 5 2 P J and H 2. Fan, L. Gadea, F. Huang, X. The reaction of Cs 8 2 P and Cs 9 2 P with hydrogen molecules. Cavero, V. Rotationally resolved total cross sections. Martinez, T. And, H.


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Chen, J. He, D. Sevin, A. Bililign, S. Botschwina, P. Collisions of excited Na atoms with H 2 molecules. Ab initio potential-energy surfaces and qualitative discussion of the quenching process. Pichler, G. Motzkus, M. Chang, Y. Rotational and vibrational state distributions of NaH in the reactions of Na 4 2 S, 3 2 D, and 6 2 S with H 2 : Insertion versus harpoon-type mechanisms.

Blais, N. Schwenke, D. Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy-transfer probabilities in a system with a conical intersection. Tawa, G. Algebraic Variational and propagation formalisms for quantal dynamics calculations of electronic-to-vibrational, rotational energy-transfer and application to the quenching of the 3p state of sodium by hydrogen molecules. BenNun, M. Truhlar, D. The quenching of Na 3 2 P by H 2 : Interactions and dynamics.

Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal

Hack, M. Halvick, P. Wang, S. Yarkony, D. Werner, H. Hirsch, G. Peric, M. Calculation of diabatic potential surfaces for the 3 lowest-lying electronic states in C 2 H. Petrongolo, C. Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection.

Dobbyn, A. Simah, D.

Pyrrole derivatives sigma

Photodissociation dynamics of H 2 S on new coupled ab initio potential energy surfaces. Baer, M. Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems. Molpro: A general-purpose quantum chemistry program package. Handley, C. Li, A. Yuan, J.

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