一类新型含平面四配位硅基化合物的计算研究  

Computational Study on a New Class of Silicon-Based Compounds Containing Planar Tetra-Coordination

作　　者：缪田浩 丁津津[1] 

机构地区：[1]南通大学化学化工学院,江苏 南通

出　　处：《物理化学进展》2022年第4期209-213,共5页Journal of Advances in Physical Chemistry

摘　　要：研究了一类新型含平面四配位硅的化合物的分子结构与性质。选用较高精度的量子化学计算方法,密度泛函理论结合适中的基组,对计算结果进行静电势和前线轨道分析,表明这类含有平面四配位硅基化合物的分子具有稳定的电子和几何结构。A new class of planar tetra-coordinate molecular structure and properties of silicon compounds were studied. High precision of calculation method of quantum chemistry and density functional theory combined with moderate base groups is selected to calculate the electrostatic potential and the frontier molecular orbital analysis results. The results show that this kind of containing planar tetra-coordinate molecules of silicon compounds has the stable electronic and geometric structures.

关 键 词：平面四配位分子 量子化学 高斯 静电势 

分 类 号：O644.1[理学—物理化学]