An ab initio global potential-energy surface for NH2(A(2)A(')) and vibrational spectrum of the Renner-Teller A(2)A(')-X(2)A(') system

作者：Zhou Shulan; Li Zheng; Xie Daiqian^*; Lin Shi Ying; Guo Hua

来源：Journal of Chemical Physics, 2009, 130(18): 184307.

DOI：10.1063/1.3125511

• ab initio calculations
• configuration interactions
• excited states
• nitrogen compounds
• potential energy surfaces
• vibrational states
• vibronic states

A global potential-energy surface for the first excited electronic state of NH2(A(2)A(')) has been constructed by three-dimensional cubic spline interpolation of more than 20 000 ab initio points, which were calculated at the multireference configuration-interaction level with the Davidson correction using the augmented correlation-consistent polarized valence quadruple-zeta basis set. The (J=0) vibrational energy levels for the ground (X(2)A(')) and excited (A(2)A(')) electronic states of NH2 were calculated on our potential-energy surfaces with the diagonal Renner-Teller terms. The results show a good agreement with the experimental vibrational frequencies of NH2 and its isotopomers.

• 出版日期2009-5-14
• 单位南京大学