【摘 要】
：
分子与原子的物理化学性质非常重要,是影响化合物应用的关键因素,例如分子最高占有轨道(HOMO)与分子最低空轨道(LUMO)是太阳能电磁材料筛选的重要参数[1,2,3]。然而很多
【机 构】
：
河南大学环境与分析科学研究所,开封,475004
论文部分内容阅读
分子与原子的物理化学性质非常重要,是影响化合物应用的关键因素,例如分子最高占有轨道(HOMO)与分子最低空轨道(LUMO)是太阳能电磁材料筛选的重要参数[1,2,3]。然而很多物理化学性质测试成本高,甚至无法直接测定,例如偏原子电荷不能直接观测到,由此,通过密度泛函理论(Density functional theory,DFT)计算成为获得这些参数的一种重要方法。
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