Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction
Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction
复制标题
H + O2 → HO2 的多参考构型相互作用势能面比较：内收缩的影响
DOI：
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发表时间：
2014
影响因子：
1.7
通讯作者：
R. Shepard
中科院分区：
文献类型：
--
作者：
L. B. Harding;S. Klippenstein;H. Lischka;R. Shepard
对反应$${ ext{H}}left( {^{2} { ext{S}}}
ight) + { ext{O}}_{2} left( {^{3} sum
olimits_{g}^{ - } {} }
ight) o { ext{HO}}_{2} left( {^{2} { ext{A}}^{{prime prime }} }
ight)$$ H2S+O23∑g-→HO22A″的非收缩多参比单双构相互作用（MRCI）和内收缩MRCI势能面进行了比较。研究发现，相对于非收缩计算，内部收缩导致反应动力学的显著差异。
A comparison is presented of uncontracted multireference singles and doubles configuration interaction (MRCI) and internally contracted MRCI potential energy surfaces for the reaction $${ ext{H}}left( {^{2} { ext{S}}}
ight) + { ext{O}}_{2} left( {^{3} sum
olimits_{g}^{ - } {} }
ight) o { ext{HO}}_{2} left( {^{2} { ext{A}}^{{prime prime }} }
ight)$$H2S+O23∑g-→HO22A″. It is found that internal contraction leads to significant differences in the reaction kinetics relative to the uncontracted calculations.