摘要
基于最新的6SEC势能面,用邓从豪等提出的LCAC-SW方法计算得到了共线反应F+H_2(v=0)→HF(v’)+H的态-态反应几率,计算结果准确地反映出势能面的特点,进一步证明LCAC-SW方法是一成功的量子散射方法.
A new quantum scattering approach (linear combination of arrangement channels - scattering wavefunction, LCAC - SW) proposed by Deng and his co - workers is used to calculate collinear state -to - state reaction probabilities for the F + H2( v = 0)→HF( v') + H system on the 6SEC potential energy surface. The calculated results reflect the character of potential energy surface accurately (there is a 'shallow hollow' along reaction coordinate on 6SEC potential energy surface). They are compared with other theoretical investigations reported in the literature. It is shown that the LCAC - SW approach is the successful one of quantum scattering methods.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1999年第6期578-582,共5页
Acta Chimica Sinica
基金
国家自然科学基金(29673026)
高等学校博士点基金资助项目
