Lin Sen, Xie Daiqian, Guo Hua
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, .
J Chem Phys. 2008 Oct 21;129(15):154313. doi: 10.1063/1.2994736.
Potential energy surfaces for the ground (X (1)A(')) and excited (A (1)A(")) electronic states of HGeCl and the transition dipole moment surface were obtained using an internally contracted multireference configuration interaction method with the Davidson correction and an augmented correlation-consistent polarized valence quadruple zeta basis set. Calculated vibrational energy levels of HGeCl and DGeCl on both the ground and excited electronic states are in excellent agreement with available experimental data. In addition, the absorption and emission spectra of both HGeCl and DGeCl were obtained using an efficient single Lanczos propagation method and the agreement with experimental spectra is also excellent.
使用带有戴维森校正的内收缩多参考组态相互作用方法和扩展的相关一致极化价四重zeta基组，获得了HGeCl基态（X (1)A(')）和激发态（A (1)A(")）的势能面以及跃迁偶极矩面。计算得到的HGeCl和DGeCl在基态和激发态电子态上的振动能级与现有实验数据高度吻合。此外，使用高效的单兰索斯传播方法获得了HGeCl和DGeCl的吸收光谱和发射光谱，与实验光谱的吻合度也非常好。
