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 期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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

基金项目：	Supported by the National Natural Science Foundation of China (Grant No. 20473060)，Natural Science Foundation Project of CQ CSTC (Grant No. 2006BB2367)

摘要：	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.