卟吩结构的理论方法和基组效应  

THE EFFECT OF METHODS AND BASIS SETS OF THE SYMMETRIC STRUCTURE OF PORPHINE

作　　者：马思渝[1] 廖玉婷[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》2003年第1期107-114,共8页Journal of Beijing Normal University(Natural Science)

基　　金：国家自然科学基金资助项目 (2 9992 590 - 1)

摘　　要：用考虑电子相关的 MP2和 2种 DFT方法 ,在不同的基组下对卟吩结构全优化 .结果表明 ,当使用 MP2 / 3- 2 1 G方法时 ,仅考虑 2 0个最外层占据轨道的电子相关 ,即可较好地描述卟吩的对称结构 ;而 BPL/ 3- 2 1 G和 B3LYP/ 3- 2 1 G方法也能正确描述其对称结构 ;其中后者更接近实验值 ,说明用同时考虑定域和非定域相关的 B3LYP方法 ,比仅考虑定域相关的 BPL方法有较高的计算精度 .更大的基组对卟吩结构的描述并无大的改进 .Porphine structures are fully optimized by using MP2 and two kinds of DFT me thods considering electron correlation. The results show that the symmetric stru cture of porphine is described quite well by MP2/3-21G method considering the e lectron correlation of 20 outer occupied orbits just, and the BPL/3-21G and B3L YP/3-21G methods can also describe the symmetric structure correctly. The latte r is closer to experimental values that shows the calculation precision by B3LYP method considering both local and non-local correlation is higher than that by BPL method considering local correlation only. The description to porphine stru cture can not be enhanced by larger basis sets.

关 键 词：卟吩结构 对称性 方法和基组效应 电子相关 MP2 DFT 

分 类 号：O641.1[理学—物理化学]