Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
J Chem Phys. 2011 Sep 14;135(10):104304. doi: 10.1063/1.3632994.
The global potential energy surfaces for both the ground (X̃(1)A(')) and excited (Ã(1)A('')) electronic states of the HNO molecule have been constructed by three-dimensional cubic spline interpolation of more than 17,000 ab initio points, which have been calculated at the internal contracted multi-reference configuration interaction level with the Davidson correction using an augmented correlation-consistent polarized valence quadruple zeta basis set. The low-lying vibrational energy levels for the two electronic states of HNO have also been calculated on our potential energy surfaces including the diagonal Renner-Teller terms. The calculated results have shown a good agreement with the experimental vibrational frequencies of HNO and its isotopomers.
通过对超过 17000 个从头算（ab initio）点的三维三次样条插值，构建了 HNO 分子基态（X̃(1)A(')）和激发态（Ã(1)A(')）的全局势能面。这些从头算点是在内部收缩多参考组态相互作用（MRCI）水平上，使用带有关联修正的扩充相关一致极化价四元双zeta 基组（augmented correlation-consistent polarized valence quadruple zeta basis set）计算得到的。在我们的势能面上，还计算了 HNO 分子的两个电子态的低能振动能级，包括对角 Renner-Teller 项。计算结果与 HNO 及其同位素的实验振动频率吻合良好。
