摘要
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.
The potential energy curves for the X1Σ g+, B1△g and B′1Σ g+ states of C2 have been studied by using MRC and approximate CI methods, and are benchmarked against the calculations of full configuration in teraction (FCI). The results obtained by MRCI method agree with the FCI very well, and even are accu rate enough to compare other approximate methods as benchmark, when the calculations of FCI ar not feasible. The approximate CI methods mentioned in this paper are reliable for treating chemica problems.
作者
LI AnYang1, WANG YuBin2, DOU YuSheng1,3 & WEN ZhenYi1,2 1 Institute of Bio-information, Chongqing University of Post and Telecommunication, Chongqing 400065, China
2 Institute of Modern Physics, Northwest University, Xi’an 710069, China
3 Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, U. S. A
基金
Supported by the National Natural Science Foundation of China (Grant No. 20473060)
Natural Science Foundation Project of CQ CSTC (Grant No. 2006BB2367)
