标题： SiO与H碰撞的全维量子动力学$_2$ 显示英文标题

标题： Full-dimensional Quantum Dynamics of SiO in Collision with H$_2$

摘要： 我们报告了SiO与H$_2$碰撞散射的第一个全维势能面（PES）和量子力学闭耦计算。 全维相互作用势能面是使用显式相关耦合簇（CCSD(T)-F12b）方法计算的，并通过不变多项式方法进行拟合。 计算了SiO在与H$_2$碰撞时，初始状态$v_1=0$、$j_1$=1-5 的纯旋转淬灭截面，碰撞能量范围为1.0至5000 cm$^{-1}$。 在5至1000 K温度范围内计算了态到态的旋转速率系数。 SiO与正-H$_2$的旋转速率系数与之前使用SiO-He PESs得到的近似结果进行了比较，或者从SiO-He速率系数缩放得到。 Rovibrational态到态以及总淬灭截面和速率系数，对于初始激发的SiO($v_1=1, j_1$=0和1)在与para-H$_2$($v_2=0,j_2=0$)和ortho-H$_2$($v_2=0,j_2=1$)碰撞中也得到了。当前碰撞速率系数在天体物理学中的应用进行了简要讨论。 显示英文摘要

摘要： We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H$_2$. The full-dimensional interaction potential surface was computed using the explicitly correlated coupled-cluster (CCSD(T)-F12b) method and fitted using an invariant polynomial approach. Pure rotational quenching cross sections from initial states $v_1=0$, $j_1$=1-5 of SiO in collision with H$_2$ are calculated for collision energies between 1.0 and 5000 cm$^{-1}$. State-to-state rotational rate coefficients are calculated at temperatures between 5 and 1000 K. The rotational rate coefficients of SiO with para-H$_2$ are compared with previous approximate results which were obtained using SiO-He PESs or scaled from SiO-He rate coefficients. Rovibrational state-to-state and total quenching cross sections and rate coefficients for initially excited SiO($v_1=1, j_1$=0 and 1) in collisions with para-H$_2$($v_2=0,j_2=0$) and ortho-H$_2$($v_2=0,j_2=1$) were also obtained. The application of the current collisional rate coefficients to astrophysics is briefly discussed.