Open AccessStudy on ro-vibrational excitation cross sections of Ne-HF
Author(s) -
Xu Mei,
Xiaolu Wang,
Linghu Rong-Feng,
Xiangdong Yang
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.063102
Subject(s) - cross section (physics) , counterpoise , atomic physics , physics , excitation , superposition principle , potential energy , basis (linear algebra) , basis set , molecule , quantum mechanics , geometry , mathematics
In this paper, the QCISD(T) method and aug-cc-pVTZ basic set are used to calculate the interactional potential of Ne atom and halogen hydride molecule HF, in which Boys and Bernardi's full counterpoise method is employed to eliminate the basis set superposition error. After obtaining the interactional potential energy data in eleven directions for He-HF, the symmetric potential V0 and the anisotropic potentials V1, V2, V3, etc. of the system are derived, by using Huxley function fitting, so as to describe well the He-HF potential energy surface. Finally, the close-coupling method is used to calculate the total collision excitation cross section, elastic partial wave cross section and inelastic elastic partial wave cross section.