Exact quantum scattering calculations of transport properties: CH2(X̃3B1, ã1A1)–helium

摘要: Transport properties for collisions of methylene, in both its ground X3B1 and low-lying a1A1 electronic states, with helium have been computed using recently high-quality ab initio potential energy surfaces (PESs). Because the difference orbital occupancy two anisotropies PESs are quite different. The CH2(a)–He PES is very anisotropic because strong interaction electrons on atom unoccupied CH2 perpendicular to molecular plane, while anisotropy CH2(X)–He significantly less since this singly occupied case. To investigate importance transport properties, calculations were performed full spherical average states. Significant differences (over 20% a state at highest temperatures considered) found.