Kłos J, Aoiz F J, Verdasco J E, Brouard M, Marinakis S, Stolte S
Departamento de Química Física, Facultad de Química, Universidad Complutense, 28040 Madrid, Spain.
J Chem Phys. 2007 Jul 21;127(3):031102. doi: 10.1063/1.2756826.
Quantum mechanical close-coupling calculations have been used to obtain fully quantum state-resolved differential cross sections and opacity functions for the rotationally inelastic collisions of NO(X (2)Pi) with He at collision energies of 63 and 147 meV using the most recent ab initio potential energy surfaces of Kłos et al. [J. Chem. Phys. 112, 2195 (2000)]. Double peaks observed in the Lambda-doublet resolved differential cross sections are shown to be related to the presence of analogous peaks in the corresponding opacity functions. These structures can be linked directly to a specific expansion term in the potential, and reflect the fact that NO is not quite homonuclear.
利用量子力学密耦计算，使用Kłos等人[《化学物理杂志》112, 2195 (2000)]最新的从头算势能面，获得了在63和147毫电子伏碰撞能量下，NO(X (2)Pi)与He的旋转非弹性碰撞的完全量子态分辨微分截面和吸收系数函数。在Λ-双重态分辨微分截面中观察到的双峰被证明与相应吸收系数函数中类似峰的存在有关。这些结构可以直接与势能中的特定展开项联系起来，反映了NO并非完全同核的事实。
