Theoretical calculation of the vib-rotational interaction potential and the differential coefficient cross sections for He-HD (HT, DT) system

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.