Ab initio potential energy surfaces for both the ground (X (1)A') and excited (A (1)A") electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl.
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.
Lin
Sen
S
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, .
Xie
Daiqian
D
Guo
Hua
H