Global analytical ab initio potential energy surface for the 11A" state of the C(1D)+H2 reactiv

• 作 者: ChunfangZhang[1]MingkaiFu[1]ZhitaoShen[1]HaitaoMa[2]WenshengBian[2]
• 机 构: Beijing National Laboratory for Molecular Sciences,Institute of Chemistry,Chinese Academy of Science
• 出 处: 第十二届全国量子化学会议
• 发表日期: 2014年期

　　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.