The potential energy curves for the X1 SUM_g^+,B1 DELTA_g and B'1 SUM_g^+states of C2 have been studied by using MRCl and approximate Cl methods,and are benchmarked againstthe calculations of full configuration interaction (FCl).The results obtained by MRCl method agreewith the FCl very well,and even are accurate enough to compare other approximate methods asbenchmark,when the calculations of FCI are not feasible.The approximate Cl methods mentioned in thispaper are reliable for treating chemical problems.
LI AnYang1, WANG YuBin2, DOU YuSheng1,3 & WEN ZhenYi1,2 1 Institute of Bio-information, Chongqing University of Post and Telecommunication, Chongqing 400065, China
1,3-dimethyl-2-ferrocenylmethylbenzimidazole(a) is a novel benzimidazole complex.Based on the X-ray structure,the quantum chemical calculation was performed.This compound belongs to doublet system,and full geometry optimizations were carried out with ab initio restrict open-shell method ROHF.For this initialized structure,B3LYP and B3PW91 methods were used to re-optimize.Results of B3PW91 are better accordance with the experiments,so they were used to the later calculations,such as,energy,frontier molecular orbital components and net charges distribution etc.It is concluded that the complex is stable and the active sites are on Fe,C11 and C12 atoms.
The potential energy surfaces for the nine low-lying electronic states of SO2 have been constructed by using the multi-reference second order perturbation theory (MRPT2) with the basis set cc-pVTZ. The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations. The crossings and avoided crossings dis- played in the potential energy surfaces are expounded.
LI Anyang1, SUO Bing2, WEN Zhenyi2 & WANG Yubin2 1. Shanxi Key Laboratory of Physico-inorganic Chemistry, Department of Chemistry, Northwest University, Xi’an 710069, China
