Acta Physica Sinica, Volume. 68, Issue 8, 080201-1(2019)
Quantum chemical calculation is an important method to investigate the molecular structures for multi-atom molecules. The determination of electronic configurations and the accurate description of the symmetry of molecular orbitals are critical for understanding molecular structures. For the molecules belonging to high symmetry group, in the quantum chemical calculation the sub-group is always adopted. Thus the symmetries of some electric states or some molecular orbitals, which belong to different types of representations of high symmetry group, may coincide in the sub-group presentations. Therefore, they cannot be distinguished directly from the sub-group results. In this paper, we provide a method to identify the symmetry of molecular orbitals from the theoretical sub-group results and use this method to determine the symmetry of the highest occupied molecular orbitals (HOMO) of the sulfur hexafluoride SF6 molecule as an example. Especially, as a good insulating material, an important greenhouse gas and a hyper-valent molecule with the high octahedral
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Rui-Qi Wu, Ying-Chun Guo, Bing-Bing Wang.
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Received: Dec. 19, 2018
Accepted: --
Published Online: Oct. 29, 2019
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