Li Yumin, Vo Christopher K
Department of Chemistry, East Carolina University, Greenville, North Carolina 27858, USA.
J Chem Phys. 2006 Sep 7;125(9):094303. doi: 10.1063/1.2339023.
In this paper, the ground and excited states of N2O2 were studied at the multireference configuration interaction (MRCI) level of theory with Dunning's [J. Chem. Phys. 90, 1007 (1985); 96, 6796 (1992)] correlation consistent basis sets augo-cc-pVDZ and aug-cc-pVTZ. The geometry optimizations were performed for the ground state of N2O2. The vertical excitation energies and transition moments were calculated for the low-lying singlet states of N2O2 including the lowest three 1A1 states, two 1B1 states, one 1B2 state, and two 1A2 states at the MRCI level of theory with Dunning's correlation consistent basis sets aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ. Furthermore, for the first time, the potential energy curves were calculated at the complete active space self-consistent-field and MRCI levels of theory for as many as 12 N2O2 singlet electronic states along the N-N distance. The dissociation asymptotes of these 12 N2O2 singlet electronic states were discussed.
在本文中，采用邓宁的[《化学物理杂志》90, 1007 (1985); 96, 6796 (1992)]相关一致基组aug-cc-pVDZ和aug-cc-pVTZ，在多参考组态相互作用（MRCI）理论水平下研究了N₂O₂的基态和激发态。对N₂O₂的基态进行了几何结构优化。采用邓宁的相关一致基组aug-cc-pVDZ、aug-cc-pVTZ和aug-cc-pVQZ，在MRCI理论水平下计算了N₂O₂的低激发单重态的垂直激发能和跃迁矩，包括最低的三个¹A₁态、两个¹B₁态、一个¹B₂态和两个¹A₂态。此外，首次在完全活性空间自洽场和MRCI理论水平下，沿着N-N距离计算了多达12个N₂O₂单重电子态的势能曲线。讨论了这12个N₂O₂单重电子态的解离渐近线。
