SiO与H $_2$碰撞的全维量子动力学
Full-dimensional Quantum Dynamics of SiO in Collision with H$_2$
摘要：
本文首次报道了H $_2$对SiO散射的全维势能面和量子密耦合计算。采用显关联耦合团簇（CCSD（T）-F12 b）方法计算了全维相互作用势面，并采用不变多项式方法进行拟合。本文计算了SiO与H碰撞的纯转动猝灭截面，从初始态$v_1=0$，$j_1$ =1-5开始，碰撞能量在1.0 - 5000 cm $^{-1}$之间。在5 ~ 1000 K的温度范围内计算了态-态转动速率系数。SiO与para-H $_2$的转动速率系数与以前的近似结果，得到使用SiO-He PES或缩放从SiO-He速率系数进行了比较。计算了初始激发态SiO（$v_1=1, j_1$ =0和1）与对-H $_2$（$v_2=0,j_2=0$）和邻-H $_2$（$v_2=0,j_2=1$）碰撞的振转态-态和总猝灭截面及速率系数.简要讨论了当前碰撞速率系数在天体物理中的应用。
英文摘要：
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.
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