摘要:
使用量子化学从头计算方法, 在CCSD（T）/AUG-CC-PV5Z ＋bf（3s3p2d1f）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.
Abstract:
The interaction potential surfaces of He-HD (HT, DT) are calculated by employing ab initio method at the CCSD(T)/AUG-CC-PV5Z +bf(3s3p2d1f) 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.
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