期刊
SCIENCE IN CHINA SERIES B-CHEMISTRY
卷 49, 期 4, 页码 289-295出版社
SCIENCE PRESS
DOI: 10.1007/s11426-006-0289-5
关键词
cross of PES; MRPT2; SO2 (sulfur dioxide)
The potential energy surfaces for the nine low-lying electronic states of SO2 have been constructed by using the multi-reference second order perturbation theory (MRPT2) with the basis set cc-pVTZ. The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations. The crossings and avoided crossings displayed in the potential energy surfaces are expounded.
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