The influence of the CCSD (T) potential energy surface of the Ne-HBr complex on rotationally inelastic partial cross sections

Yu Chun-Ri; Huang Shi-Zhong; Shi Shou-Hua; Cheng Xin-Lu; Yang Xiang-Dong

doi:10.7498/aps.56.5739

Abstract
An analytic expression of the potential energy surface (PES) of the ground state of the Ne-HBr complex has been obtained by utilizing nonlinear least square method to fit the intermolecular interaction energies, which have been calculated at the coupled cluster singles and doubles including the connected triple excitation level and with the augmented correlation consistent polarized quadruple zeta basis set (CCSD (T)/aug-cc-pVQZ). On the basis of the above result, the partial cross sections (PCS) at the energies of 40, 60, 80 and 100meV for collisions between Ne atoms and HBr molecules have been calculated by using the quantum close-coupling method. Then the influence of the long-range attractive and the short-range anisotropic interaction of the CCSD (T) potential energy surface on the inelastic PCS has been discussed in detail. The results show: (1) The transitions of j=0 →j′=1, 2 contribute to the total inelastic PCS predominantly. The long-range attractive well of the PES results in the tail maximum of the inelastic PCS at the position of the higher J, which mainly comes from the transition of j=0 →j′=1. While the short-range repulsion results in the main peak at the position of the lower J, which mainly comes from the transition of j=0 →j′=2. The balance between the short-range repulsive and long-range attractive interaction results in a pronounced minimum in the inelastic PCS. (2) There is the same collision parameter corresponding to the maximums and minimums of the inelastic PCS at different incident energies although the corresponding quantum number J of total angular momentum is different. The collision parameter samples the same part of the PES.

Keywords:
inelastic partial cross sections /

the CCSD (T) potential energy surface /

Ne-HBr complex
Authors and contacts
Yu Chun-Ri³,

Huang Shi-Zhong²,

Shi Shou-Hua¹,

Cheng Xin-Lu⁴,

Yang Xiang-Dong⁴

(1)安徽大学物理与材料科学学院,合肥 230039; (2)安徽师范大学物理系,芜湖 241000; (3)安庆师范学院物理与电气工程学院,安庆 246011;安徽大学物理与材料科学学院,合肥 230039; (4)四川大学原子与分子物理研究所,成都 610065
References

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Vol. 56, Issue 10 - 2007-05-20

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The influence of the CCSD (T) potential energy surface of the Ne-HBr complex on rotationally inelastic partial cross sections

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The influence of the CCSD (T) potential energy surface of the Ne-HBr complex on rotationally inelastic partial cross sections

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