【摘 要】
：
A new global ab initio potential energy surface(called ZMB-b)for the 11A" state of the C(1D)+H2 reactive system has been constructed.This is based upon ab initio calculations using the internally cont
【机 构】
：
Beijing National Laboratory for Molecular Sciences,Institute of Chemistry,Chinese Academy of Science
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A new global ab initio potential energy surface(called ZMB-b)for the 11A" state of the C(1D)+H2 reactive system has been constructed.This is based upon ab initio calculations using the internally contracted multireference configuration interaction approach with the aug-cc-pVQZ basis set,performed at about 6300 symmetry unique geometries.Accurate analytical fits are generated using many-body expansions with the permutationally invariant polynomials.Our ZMB-b surface gives a better description of all dynamically important regions,especially of the highly bent C2v CIs,the shallow well induced by this CI,two kinds of barriers caused by CIs at linearity,a linear C-HH vdW complex in the entrance channel and other two vdW complexes in the exit channel.
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