【摘要】 使用量子化学从头计算方法,在CCSD(T)/AUG-CC-PV5Z+bf(3s3p2dlf)水平下,计算了He-HD(HT,DT)非对称碰撞体系的靶分子取不同键长的相互作用能数据.运用质心变换-拟合方法、Tang-Toennies势模型和非线性最小二乘法拟合构造了碰撞体系在入射角分别取θ=0°,20°,40°,60°,80°,90°,100°,120°,140°,160°,180°时的振转相互作用势.通过密耦计算,得到了入射原子能量分别为60,90和120 meV时碰撞体系微分截面的信息.根据计算结果,分析讨论了微分截面随入射能量、体系约化质量和散射角变化的规律.更多还原

【Abstract】 The interaction potential surfaces of He-HD(HT,DT) are calculated by employing ab initio method at the CCSD(T)/AUG-CCPV5Z +bf(3s3p2dlf) calculational level when the key-lengths of target-molecule are different.The vib-rotational interaction potentials of He-HD(HT,DT) system are fitted using the method of center of mass transformation-fitting,the Tang-Toennies potential function and nonlinear least square method at the incident angles of 0°,20°,40°,60°,80°,90°,100°,120°,140°,160°and 180°.The differential coefficient cross sections at the energies of 60,90 and 120 meV are calculated by using the quantum close-coupling method.On the basis of the above result,the change rules of the differential coefficient cross section with incident energy,reduced mass of system and scattering angle are discussed.更多还原