摘要
在混合密度泛函B3LYP理论下,用6-311++G基函数研究了醌的一系列同系物的电子结构、分子前线轨道能量及分子的静电势,并对分子的总能量、最高占据轨道能量及最低空轨道能量和各原子的电荷进行了分析.
The electron structure, orbital energies and molecular electrostatic potentials of substituted quinones were performed by B3LYP density functional theory method using 6 -311 ＋ ＋ G ＊ basis set. The total energies, HOMO energies, LOMO energies and the charges of the marked atoms of all quinines have been analyzed.
出处
《鞍山师范学院学报》
2005年第6期73-76,共4页
Journal of Anshan Normal University
关键词
密度泛函理论
电子结构
醌同系物
Density function theory
Electron structure
Substituted quinones
