A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate can be viewed as fulfilling the same role as time in a time-dependent formulation. By writing the full wavefunction in coupled-channel form it is proved that the 3D quantum reactive scattering problem can be treated in the same way as an inelastic single-arrangement problem. In particularly, two types of coupled-channel representations, which are reduced to two different systems of coupled first order ordinary differential equations describing the inelastic scattering, are used. The first system of coupled differential equations is constructed on a set of points (grid) of the coordinate reaction curve after solution of many 1D Schroedinger problems in the directions normal to the reaction coordinate. The second expression for inelastic scattering is found using exactly solvable nonstationary 1D Schroedinger equation (etalon equation method), which is introduced for describing the localization properties of the full wavefunction along the curve of coordinate reaction. In this case we avoid a large amount of computation involved in solving the 1D Schroedinger problem along the reaction coordinate by using a slightly difficult initial conditions for the inelastic scattering equations. In both cases by solving the system of coupled first order ordinary differential equations, the full wavefunction and all S-matrix elements are obtained simultaneously without further calculations. Our analysis shows that the methods we have developed constitute the simplest algorithms for computing the reactive scattering S-matrices.
Long-range three-body atom-diatom potential for doublet Li${}_3$
用全电子RCCSD（T）方法在冻结硅藻近似下计算了${}^2A'$锂三聚体基态的长程{ \em ab initio}势能面. { \em ab initio}能量校正基组叠加误差，并外推到完整的基础限制。分子的范德华色散系数和三体色散阻尼项的原子-双原子解离极限的线性最小二乘法拟合，并示出是一个基本上精确的表示{ \em从头算}表面在大范围内。
Machine Learning Product State Distributions from Initial Reactant States for a Reactive Atom-Diatom Collision System
University of Basel（巴塞尔大学）；Indian Institute of Science Education and Research (IISER) Tirupati（印度科学教育与研究学院蒂鲁帕蒂分院）；Stanford University（斯坦福大学）；Air Force Research Laboratory（美国空军研究实验室）
Steepest-entropy-ascent quantum thermodynamic framework for describing the non-equilibrium behavior of a chemically reactive system at an atomistic level
Reactive atomistic simulations of Diels-Alder-type reactions: Conformational and dynamic effects in the polar cycloaddition of 2,3-dibromobutadiene radical ions with maleic anhydride
用多表面绝热反应分子动力学方法对顺丁烯二酸酐与2，3-二溴丁二烯自由基离子的离子Diels-Alder反应（极性环加成）的动力学、动力学和构象特异性进行了理论研究.发现了协同和分步反应途径的竞争，并且二烯的s-顺式和s-反式构象都是反应性的。对反应最小动力学路径的分析表明，反应物分子的转动和振动对驱动体系向过渡态的转变都是重要的。在300 K的内部温度下，速率计算为2，3-二溴丁二烯的s-顺式构象的$k = 5.1 \times 10^{-14}$ s $^{-1}$和s-反式构象的$k = 3.8 \times 10^{-14}$ s $^{-1}$。目前的结果是要与标题系统的中性变体，其中只有二烯的笨拙构象被发现进行一个相当慢的，一致的，大多是同步的反应驱动的激励旋转。这里提出的结果通知详细的实验研究极性环加成反应的动力学在气相中的单碰撞条件下。
Hidden aspects of the Structural Theory of chemistry: The MC-QTAIM analysis reveals "alchemical" transformation from a triatomic to a diatomic structure
