基于Ne-HBr从头算CCSD(T)势的散射截面

利用非线性最小二乘法拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的相互作用能,得到了基态Ne-HBr复合物相互作用势的解析表达式.基于拟合的从头算CCSD(T)势,通过收敛的密耦计算得到了入射能量分别为40,60,80和100 meV时,Ne-HBr散射的微分截面和分波截面,详细讨论了态-态转动激发截面对总非弹性散射截面的影响和散射截面随能量的变化趋势.希望研究结果对该体系的散射实验和进一步的理论研究能提供参考信息.

Ne-HBr scattering cross sections from an ab initio CCSD (T) potential

An analytic expression on the intermolecular interaction potential of the ground state of the Ne-HBr complex is 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 connected triple excitations level and with the augmented correlation consistent polarized quadruple zeta basis set CCSD(T)/aug-cc-pVQZ.Differential and partial cross sections for the Ne-HBr scattering are obtained by means of converged close-coupling calculations from the fitted ab initio CCSD(T) potential.The calculation is performed separately at the incident energies:40,60,80 and 100 meV.The influence of the state-to-state rotational excitation cross sections on the total inelastic scattering cross section is discussed in detail.And the tendency of the scattering cross sections varying with incident energy is given.We hope that the results can provide reference information for the experiment and further theoretical study of the Ne-HBr scattering.