This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal energy transfer and non-equilibrium reactive processes in dissociating environment using a master equation approach, whereby the kinetics of each internal rovibrational state is explicitly computed. To cope with the exponentially large number of elementary processes that characterize reactive bimolecular collisions, the internal states of the collision partner are assumed to follow a Boltzmann distribution at a prescribed internal temperature. This procedure makes the problem tractable, reducing the computational cost to a comparable scale with the $\text{O}_2$+O system. The constructed rovibrational-specific kinetic database covers the temperature range of 7500-20000 K. The analysis of the energy transfer and dissociation process in isochoric and isothermal conditions reveals that significant departures from the equilibrium Boltzmann distribution occur during the energy transfer and dissociation phase. Comparing the population distribution of the $\text{O}_2$ molecules against the $\text{O}_2$+O demonstrates a more significant extent of non-equilibrium characterized by a more diffuse distribution whereby the vibrational strands are more clearly identifiable. This is partly due to a less efficient mixing of the rovibrational states, which results in more diffuse rovibrational distributions in the quasi-steady-state distribution. The master equation analysis for the combined $\text{O}_3$+$\text{O}_4$ system reveals that the $\text{O}_2$+$\text{O}_2$ governs the early stage of energy transfer, while the $\text{O}_2$+O takes control of the dissociation dynamics. The findings will provide strong physical foundations for future development of oxygen chemistry.
Coupling of state-resolved rovibrational coarse-grain model for nitrogen to stochastic particle method for simulating internal energy excitation and dissociation
Rovibrational-Specific QCT and Master Equation Study on $\text{N}_2(\text{X}^1Σ_g^+)$+$\text{O}({}^3\text{P})$ and $\text{NO}(\text{X}^2Π)$+$\text{N}({}^4\text{S})$ Systems in High-Energy Collisions
Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in full symmetry approach
能量和寿命（宽度）的振动态以上的最低解离极限的$^{16}$ O $_3$使用以前开发的有效的方法，它结合了超球坐标和复杂的吸收势。计算基于最近计算的以光谱精度确定的臭氧的势能面[J. Chem. Phys. { \bf 139}，134307（2013）]。详细讨论了排列对称性对O $_3$的振转动力学和共振态密度的影响。建立了适合于短程和长程部分的振转连续波函数的量子数之间的对应关系。对称性论证表明，由零核自旋玻色子组成的$^{16}$ O $_3$和$^{18}$ O $_3$的允许纯振动（$J=0$）能级不能在基态势能面上离解.计算了臭氧同位素体$^{16}$ O $_3$的束缚态能量和波函数，转动角动量为$J=0$和1，直到离解阈值.对于束缚能级，计算值与实验值吻合较好，振动能的均方根偏差为1~ \cm。转动常数的测定和用于一个简单的识别计算水平的振动模式。
Unusual dissociative adsorption of H2 over stoichiometric MgO thin film supported on molybdenum
采用周期性密度泛函理论方法系统研究了氢分子在Mo（001）表面MgO（001）薄膜上的解离过程.阐明了异裂游离氢分子在邻近表面氧和表面镁上的异常吸附行为。据我所知，这种异裂解离态以前从未在块状MgO（001）或金属支撑的MgO（001）表面上发现过。结果证实，在所有情况下，异裂解离是更有利的均裂解离能量和动力学。Mo负载1 ML ~ 3 ML氧化膜的两个解离态的能量差很大，在1.1 eV ~ 1.5 eV之间，从反应热力学角度看，这在很大程度上抑制了均裂解离。异裂离解的能垒约为0.5eV，远低于均裂离解的能垒。厚膜上的相变反应将是吸热的。通过异裂离解态，显著降低了获得均裂离解结构所需的反应热和能垒，使H2在2 ML氧化膜上更容易发生均裂离解。研究结果为提高非还原性金属氧化物的反应活性提供了一种有效的方法。
Effect of the avoided crossing on the rovibrational energy levels, resonances, and predissociation lifetimes within the ground and first excited electronic states of lithium fluoride
M. V. Lomonosov Moscow State University（莫斯科国立罗蒙诺索夫大学）
First-Principle-Inspired Reduced-Order Models of Chemical-Kinetics in $\text{H}_2\left(\text{X}^1Σ_g^+\right)$+$\text{H}\left({}^2\text{S}\right)$ System
Ion-molecule reactions involving HCO$^+$ and N$_2$H$^+$: Isotopologue equilibria from new theoretical calculations and consequences for interstellar isotope fractionation
$Aims$：我们重新访问与新的增强精度的基本同位素交换反应的理论动力学参与的$^{12}$ C/ $^{13}$ C，$^{16}$ O/ $^{18}$ O，和$^{14}$ N/ $^{15}$ N平衡，因为这些反应已经被实验研究非常详细。$Methods$：电子结构方法被用来探索势能面，全维振转计算，计算振转能级的数值精确，和化学网络模型，以估计在星际条件下的丰度比。$Results$：HCO $^+$与CO反应的新的丰度，提供了与以前的理论值，特别是在低温下，显着不同的速率系数，导致新的丰度比相关的碳化学网络。具体而言，我们得到H $^{12}$ C $^{18}$ O $^+$丰度的减少和H $^{13}$ C $^{16}$ O $^+$和D $^{13}$ C $^{16}$ O $^+$丰度的增加。在所有研究的情况下，离子与中性可极化分子的反应通过中间质子结合的复合物进行，该复合物被发现是非常稳定的。对于复合物OCH $^+$. CO，OCH PDMATHAMV. OC，COHOC $^+$，N $_2$. HCO $^+$，N $_2$ H $^+$. OC，和NPDMATHABMW HN $_2^+$，我们还计算了振动频率和离解能。$Conclusions$：线性质子结合复合物具有相当大的偶极矩，这可能有助于它们的检测。
Instituto de Física Rosario (IFIR), CONICET-UNR（罗萨里奥物理研究所 (IFIR)，阿根廷国家科学研究委员会-罗萨里奥国立大学）；Facultad de Ciencias Exactas, Ingeniería y Agrimensura, Universidad Nacional de Rosario（罗萨里奥国立大学理、工及测量学院）
University of Gothenburg（哥德堡大学）；Université Gustave Eiffel（古斯塔夫·埃菲尔大学）；MAX IV Laboratory, Lund University（隆德大学马克四实验室）；University of Southampton（南安普顿大学）；Oxford University（牛津大学）
