A grid of 5285 ab initio points is utilized to construct a 3D potential energy surface (PES) of the ##IMG## [http://ej.iop.org/images/0953-4075/53/9/095202/jpbab7641ieqn3.gif] {${\mathrm{CH}}_{2}({\tilde{X}}^{3}A^{\prime\prime} )$} system. In the calculation procedure, the aug-cc-pV X Z ( X = Q and 5) basis sets with Davidson correction are employed. The reference wave function for the multi-reference configuration interaction calculations is composed of a full valence complete-active-space self-consistent field wave function. In order to get a more accurate PES, the complete basis set (CBS) limit proposal and the many-body expansion form are used, with the total root mean square deviation of the final CBS-PES being 0.0349 eV. Based on the accurate ##IMG## [http://ej.iop.org/images/0953-4075/53/9/095202/jpbab7641ieqn4.gif] {${\mathrm{CH}}_{2}({\tilde{X}}^{3}A^{\prime\prime} )$} CBS-PES, the stationary points an...

中文翻译：

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基于新CH 2的H（2 S）+ CH（X 2Π）反应动力学（## IMG ## [http://ej.iop.org/images/0953-4075/53/9/095202/ toc_jpbab7641ieqn1.gif] {$ {\ tilde {X}} ^ {3} A ^ {\ prime \ prime} $}）表面通过外推到完整的基础集...

利用5285 ab起始点的网格来构造## IMG ##的3D势能表面（PES）[http://ej.iop.org/images/0953-4075/53/9/095202/jpbab7641ieqn3 .gif] {$ {\ mathrm {CH}} _ {2}（{\ tilde {X}} ^ {3} A ^ {\ prime \ prime}）$}系统。在计算过程中，采用了具有Davidson校正的aug-cc-pV XZ（X = Q和5）基组。用于多参考构型相互作用计算的参考波函数由全价完全活动空间自洽场波函数组成。为了获得更准确的PES，使用了完整基集（CBS）限制建议和多体展开形式，最终CBS-PES的总均方根偏差为0.0349 eV。基于准确的## IMG ## [http://ej.iop.org/images/0953-4075/53/9/095202/jpbab7641ieqn4。