Acta Chimica Sinica ›› 2010, Vol. 68 ›› Issue (17): 1687-1691. Previous Articles     Next Articles

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  1. (吉林大学理论化学研究所理论化学计算国家重点实验室 长春 130023)
  • 收稿日期:2010-03-08 修回日期:2010-04-20 出版日期:2010-09-14 发布日期:2010-05-18
  • 通讯作者: 张红星
  • 基金资助:


Theoretical Studies on the Low-Lying Excited States of Aluminum Cyanide (AlCN) and Its Ions

LIU Yue-Jie, ZHAO Zeng-Xia, SONG Ming-Xing, ZHANG Hong-Xing, SUN Jia-Zhong   

  1. (State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023)
  • Received:2010-03-08 Revised:2010-04-20 Online:2010-09-14 Published:2010-05-18

In C2v symmetry, the ground and low-lying excited states of aluminum cyanide (AlCN) and its ions have been studied by using the complete active space self-consistent field (CASSCF) and multiconfigurational second-order perturbation theory (CASPT2) methods. For the low-lying electronic states of AlCN and its ions, the geometries, leading configurations and configuration interaction coefficients, harmonic vibrational frequencies, adiabatic excitation energies, vertical excitation energies and oscillator strengths are calculated with the ANO-L basis sets. At the CASSCF/CASPT2 level, for the 11Π electronic state of AlCN, the adiabatic excitation energy is calculated to be 352.4 kJ•mol-1, which agrees well with the experimental value of 344.0 kJ•mol-1. In addition, the transition X1Σ→21Π of AlCN is predicted at 673.1 kJ•mol-1. The calculations of excitation energies and oscillator strengths provide a theoretical guidance to the investigation on absorption spectrum of AlCN.

Key words: aluminum cyanide, the excited state, complete active space self-consistent field, multiconfigurational second-order perturbation theory