It is necessary to find an efficient selection method to pre-analyze the gas electric strength from the perspective of molecule structure and the properties for finding the alternative gases to sulphur hexafluoride （...It is necessary to find an efficient selection method to pre-analyze the gas electric strength from the perspective of molecule structure and the properties for finding the alternative gases to sulphur hexafluoride （SF6）. As the properties of gas are determined by the gas molecule structure, the research on the relationship between the gas molecule structure and the electric strength can contribute to the gas pre-screening and new gas development. In this paper, we calculated the vertical electron affinity, molecule orbits distribution and orbits energy of gas molecules by the means of density functional theory （DFT） for the typical structures of organic gases and compared their electric strengths. By this method, we find part of the key properties of the molecule which are related to the electric strength, including the vertical electron affinity, the lowest unoccupied molecule orbit （LUMO） energy, molecule orbits distribution and negativeion system energy. We also listed some molecule groups such as unsaturated carbons double bonds （C=C） and carbonitrile bonds （C=N） which have high electric strength theoretically by this method.展开更多
基金supported by National Natural Science Foundation of China(Nos.51177101 and 51337006)
文摘It is necessary to find an efficient selection method to pre-analyze the gas electric strength from the perspective of molecule structure and the properties for finding the alternative gases to sulphur hexafluoride （SF6）. As the properties of gas are determined by the gas molecule structure, the research on the relationship between the gas molecule structure and the electric strength can contribute to the gas pre-screening and new gas development. In this paper, we calculated the vertical electron affinity, molecule orbits distribution and orbits energy of gas molecules by the means of density functional theory （DFT） for the typical structures of organic gases and compared their electric strengths. By this method, we find part of the key properties of the molecule which are related to the electric strength, including the vertical electron affinity, the lowest unoccupied molecule orbit （LUMO） energy, molecule orbits distribution and negativeion system energy. We also listed some molecule groups such as unsaturated carbons double bonds （C=C） and carbonitrile bonds （C=N） which have high electric strength theoretically by this method.
