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QUANTUM CHEMICAL CALCULATION OF(Li_(4)·Li_(2)H_(2))_(x) CHAIN BY ab initio METHOD
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作者 p.otto J.LADIK 陈念贻 《Chinese Science Bulletin》 SCIE EI 1987年第9期603-604,共2页
There is still no serious study about the electronic structure of the molten salt-metal interface. In a previous work, one of the authors of this paper here studied the electronic structure of molten salt-liquid metal... There is still no serious study about the electronic structure of the molten salt-metal interface. In a previous work, one of the authors of this paper here studied the electronic structure of molten salt-liquid metal mixtures, and proved that these solutions contained various atomic cluster ions. It seems meaningful to calculate some models simulating molten salt-metal interface by quantum chemical calculation. 展开更多
关键词 meaningful MOLTEN contained SIMULATING DIMENSIONS Li2H2 Li4 illustrated MIXTURES mentioned
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(Li_(4)·Li_(2)H_(2))_(x)链的量子化学从头计算
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作者 p.otto J.Ladik 陈念贻 《科学通报》 1986年第15期1148-1149,共2页
熔盐-金属界面的电子结构,迄今尚无认真的研究工作。作者之一曾用量子化学计算研究过熔盐-液体金属溶液的电子结构,证明金属原子和金属离子间有电子迁移并形成原子簇离子。用量子化学方法探讨熔盐-金属界面的电子结构,应是一种有益的尝试。
关键词 电子结构 从头计算 量子化学
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