天体物理模拟的过程中，不是在当地的热平衡的环境需要的知识，在分子碰撞的振转跃迁的状态到状态的速率系数。这些速率系数可以从耦合通道（CC）量子散射计算，这是非常苛刻的，但是。在这里，我们提出了各种近似的，但更有效的方法的基础上的耦合态近似（CSA），忽略了非对角科里奥利耦合的散射哈密顿体固定坐标。特别是，我们研究了一种称为NNCC（最近邻科里奥利耦合）的方法[D。Yang，X. Hu，D. H. Zhang和D. Xie，J.Chem.Phys.148，084101（2018）]，其包括一阶科里奥利耦合。NNCC方法比常见的CSA方法要求更高，但仍然比完全CC计算更有效，并且比CSA更准确。所有这一切都说明了显示状态到状态的横截面和速率系数的振转跃迁诱导CO $_2$与He原子碰撞。它还表明，进一步减少CPU的时间，几乎没有损失的准确性，可以通过结合NNCC方法与多通道扭曲波玻恩近似（MC-DWBA），我们在以前的文件中应用于全CC计算。
英文摘要：
Astrophysical modeling of processes in environments that are not in local thermal equilibrium requires the knowledge of state-to-state rate coefficients of rovibrational transitions in molecular collisions. These rate coefficients can be obtained from coupled-channel (CC) quantum scattering calculations which are very demanding, however. Here we present various approximate, but more efficient methods based on the coupled-states approximation (CSA) which neglects the off-diagonal Coriolis coupling in the scattering Hamiltonian in body-fixed coordinates. In particular, we investigated a method called NNCC (nearest-neighbor Coriolis coupling) [D. Yang, X. Hu, D. H. Zhang, and D. Xie, J. Chem. Phys. 148, 084101 (2018)] that includes Coriolis coupling to first order. The NNCC method is more demanding than the common CSA method, but still much more efficient than full CC calculations, and it is substantially more accurate than CSA. All of this is illustrated by showing state-to-state cross sections and rate coefficients of rovibrational transitions induced in CO$_2$ by collisions with He atoms. It is also shown that a further reduction of CPU time, practically without loss of accuracy, can be obtained by combining the NNCC method with the multi-channel distorted-wave Born approximation (MC-DWBA) that we applied in full CC calculations in a previous paper.
Non-adiabatic mass correction to the rovibrational states of molecules. Numerical application for the H$_2^+$ molecular ion
从实验室固定的笛卡尔坐标系到振转计算中常用的一般曲线坐标系，导出了原子核二阶非绝热哈密顿量的一般变换表达式，包括动能修正项.用随机变分法和浮动显式关联高斯函数计算了H $_2^+$分子离子基态电子态的动能或所谓的“质量修正”张量元。（$^4$ He $_2^+$分子离子的进一步数值应用在即将发表的论文中，论文II。）一般的，曲线的非绝热动能算子表达式中使用的例子和非绝热振转能量和修正确定通过求解振转薛定谔方程，包括对角玻恩-奥本海默以及质量张量修正。
Controlling rovibrational state populations of polar molecules in inhomogeneous electric fields of the Stark deceleration: molecular dynamics and quantum chemistry simulations
Non-adiabatic, Relativistic, and Leading-order QED Corrections for Rovibrational Intervals of $^4$He$_2^+$ ($X\ ^2Σ_\mathrm{u}^+$)
计算了$^4$ He $_2^+$分子离子在其$X\ ^2Σ_\text{u}^+$基态电子态的振转间隔，包括非绝热、相对论和首阶量子电动力学修正.对基态和基振动的转动激发序列进行了理论和实验的一致性分析。计算得到的最低能量转动间隔为$70.937\ 69(10)$ cm $^{-1}$，与最近报道的实验值$70.937\ 589(23)(60)_\text{sys}$ cm $^{-1}$ [L. Semeria，P. Jansen，G. M. Camenisch，F. Mellini，H. Schmutz和F. Merkt，Phys. Rev. Lett. 124，213001（2020）]。
Theoretical vibrational-excitation cross sections and rate coefficients for electron-impact resonant collisions involving rovibrationally excited N2 and NO molecules
Electron-impact vi->vf vibrational excitations cross sections , involving rovibrationally excited N_{2} ( v_{i} , J) and NO( v_{i} , J) molecules (fixed J), are calculated for collisions occurring through the nitrogen resonant electronic state N_{2} ^{-} (X ^{2}Π_{g}), and the three resonant states of nitric oxide NO^{-}(^{3}Σ^{-},^{1} Δ,^{1} Σ^{+}). Complete sets of cross sections have been obtained for all possible transitions involving 68 vibrational levels of N2(X ^{1}Σ^{+}_{g}) and 55 levels of NO(X ^{2}Π), for the incident electron energy between 0.1 and 10 eV. In order to study the rota…
Rovibrational cross sections for the CO$_2$ $00^00$, $01^10$, $02^20$ and Fermi resonance states $10^00(1)$ and $10^00(2)$ in collisions with He atoms
Kapteyn Astronomical Institute, University of Groningen（格罗宁根大学卡普坦天文研究所）；Theoretical Chemistry, IMM, Radboud University of Nijmegen（奈梅亨拉德堡德大学理论化学研究所）；SRON Netherlands Institute for Space Research（荷兰空间研究研究所）
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
Efficient, direct calculation of reaction rate coefficients based on a partially rearranged rovibrational Hamiltonian. A full-dimensional case study of the H$_2$ + D $\rightarrow$ HD + H reaction
Department of Theoretical Physics, University of Debrecen（德布勒森大学理论物理系）
研究利用新形式的振转哈密顿量及精确势能面，计算H₂ + D → HD + H反应在75 - 800 K的速率系数，强调对分子旋转和核自旋对称性的精确处理，实现反应速率系数的高效直接量子力学计算。
Coupling of state-resolved rovibrational coarse-grain model for nitrogen to stochastic particle method for simulating internal energy excitation and dissociation
