论文部分内容阅读
用Gaussian98W程序的密度泛函B3LYP方法,在STO-3G~*、6-31G(d)、6-31G(2d)、6-311G、6-311G(2d,2p)水平,对血红素模拟物氯化铁卟啉分子Fe(TPP)Cl进行了汁算,对分子的结构、电荷密度和自旋密度分布傲了详细对比分析。4个较大基函数计算的能级情况接近,相对较小的6-31G(d)基函数就可以得到较好的计算结果,并且计算时问比用6-311G(2d,2p)基函数少很多。4个较大基函数计算的分子轨道结构几乎完全相同,但6-311G(2d,2p)得到的能级次序与其他大基函数稍有不同。6-311G类基函数的结果较6-31G类基函数有更明显的Fe-卟啉环问的电子转移。根据本文计算结果,6-31G(d)基函数可以利用较少的计算机资源在较短时间内给出不差的结果。
Using the Gaussian98W program, the density functional B3LYP method was used to detect the heme mimetic at STO-3G ~ *, 6-31G (d), 6-31G (2d), 6-311G, 6-311G (2d, Ferric chloride porphyrin molecule Fe (TPP) Cl juice calculation, the molecular structure, charge density and spin density distribution proud of a detailed comparative analysis. The energy levels of the four larger basis functions are close to each other, and the relatively small 6-31G (d) basis functions can obtain better calculation results. Compared with the 6-311G (2d, 2p) basis functions a lot less. The molecular orbital structures calculated by the four larger basis functions are almost the same, but the order of energy levels obtained by 6-311G (2d, 2p) is slightly different from that of other large basis functions. The results of 6-311G class basis function have more obvious electron transfer than that of 6-31G class basis function. According to the calculation results in this paper, 6-31G (d) basis function can use less computer resources to give a good result in a relatively short time.