| 1 | Potential energy curves for the X^1Σ_g^+, B^1△_g and B′~1Σ_g^+ states of C_2 using MRCI and approximate CI methods显示文摘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. | 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 | 2007 | Science China Chemistry2007，50，5： | 2 |
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