Three-dimensional time-dependent wave-packet calculations of OBrO absorption spectra.
The absorption spectra of the C(2A2) <-- X(2B1) transition of the OBrO molecule are calculated using three-dimensional time-dependent wave-packet method in Radau coordinates for a total angular momentum J=0. The wave packet is propagated using the split operator technique associated with fast Fourier transform. Employing the basis functions obtained by one-dimensional Fourier grid Hamiltonian method, the initial wave packet is calculated directly on the three-dimensional Fourier grid. The numerical model is characterized by simplicity and efficiency. The ab initio potential surfaces for the C(2A2) and X(2B1) states are used in the calculation. The calculated absorption spectra of the C(2A2) <-- X(2B1) transition of OBrO molecule agree well with the experimental results.
Yuan
Kai-Jun
KJ
Department of Physics, Dalian University of Technology, Dalian 116024, People's Republic of China.
Sun
Zhigang
Z
Cong
Shu-Lin
SL
Lou
Nanquan
N