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  5. Potential energy curves for the X1∑+g, B1△g and B'1∑+g states of C2 using MRCI and approximate C

Potential energy curves for the X1∑+g, B1△g and B'1∑+g states of C2 using MRCI and approximate C

来源 :中国科学：化学英文版 | 被引量 : 0次 | 上传用户：zenme123
【摘 要】
：
The potential energy curves for the X1∑+g, B1△g and B′1∑+g states of C2 have been studied by using MRCI and approximate CI methods, and are benchmarked agai
【作 者】
：
LI AnYang WANG YuBin DOU YuShe 
【机 构】
：
InstituteofBio-information,DepartmentofPhysicalSciences,InstituteofModernPhysics
【出 处】
：
中国科学：化学英文版
【发表日期】
：
2007年5期
【关键词】
：
C2 MRCI potential energy curves non-parallelilty ERRORS C2 MRCl potential ene 
【基金项目】
：
Supported by the National Natural Science Foundation of China (Grant No. 20473060) and Natural Science Foundation Project of CQ CSTC (Grant No. 2006BB2367)
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The potential energy curves for the X1∑+g, B1△g and B′1∑+g states of C2 have been studied by using MRCI and approximate CI methods, and are benchmarked against the calculations of full configuration interaction (FCI). The results obtained by MRCI method a
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