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MRCI及其近似方法下C_2分子X^1Σ_g^+,B^1Δ_g和B′~1Σ_g^+态的势能曲线 被引量：4

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摘要 运用MRCI及其近似方法计算得到C2分子X1Σg+,B1Δg和B′1Σg+3个电子态的势能曲线,并以FCI方法为基准,考察比较各种方法的优缺点.MRCI计算与FCI计算几乎不存在差别,在FCI计算不现实的情况下,MRCI计算足以作为基准考验其他计算方法.多种近似方法均能达到化学精度,并提出一个有效的选择参考组态的方法,提高MRCI计算效率的同时,保证计算的精确性.
作者 李安阳 王育彬 豆育升 文振翼
机构地区 重庆邮电大学生物信息研究所 西北大学现代物理研究所
出处 《中国科学（B辑）》 CAS CSCD 北大核心 2007年第4期318-323,共6页 Science in China(Series B)
基金 国家自然科学基金(批准号:20473060) 重庆邮电大学引进人才科研启动基金(批准号:A2006-81)资助项目
关键词 C2 MRCI 势能曲线 非平行误差
分类号 O641 [理学—物理化学]
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参考文献15

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二级参考文献28

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中国科学（B辑）
2007年 第4期

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