The orientational dependence of the exterior electron densities was calculated by ab initio RHF method in the CF3H + Ar(3P) →CF*3 + H + Ar reaction to account for the electron-exchange mechanism. The results showed that the 6a1 orbital of CF3H is responsible for the two reactive sites on the molecular axis and the la2 orbital for the side-on reactive site, confirming a close relationship between the spatial distribution of the molecular orbitals and the shape of opacity function.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry