科研绘图画图SCI杂志期刊封面图流程图示意图摘要图TOC

为大连理工大学设计的PCCP杂志封面，摘要：The N + ( 3 P) + H 2 (X 1 S +

g ) - NH + (X 2 P) + H( 2 S) reaction is important for initiating the chain reaction of

ammonia synthesis in the universe. To study the dynamics of this reaction, a global accurate potential

energy surface (PES) of the ground state NH +

2 was constructed by combining numerous high-level ab initio

energy points with the permutation invariant polynomial neural network method. Utilizing this newly

constructed PES, time-dependent wave packet calculations were performed on the state-to-state reactions

of N + ( 3 P 0 ) + H 2 (v = 0, j = 0) and N + ( 3 P 0 ) + D 2 (v = 0, j = 0) in order to study the microscopic reaction

mechanisms and dynamical isotope effects. Isotope effects have a significant influence on the rovibrational

state distributions and state resolved angle distributions of the product. The total differential cross sections

(DCSs) present in the aforementioned reactions are dominated by both forward and backward scattering, as

expected from the observable deep well along the reaction path. Meanwhile, the rovibrational state-resolved

DCSs show that both reactions are not entirely statistical at the state-to-state level.