MRCI study of spectroscopic and molecular properties of X1Σg+ and A1Πu electronic states of the C2 radical |
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引用本文: | 张小妞,施德恒,孙金锋,朱遵略.MRCI study of spectroscopic and molecular properties of X1Σg+ and A1Πu electronic states of the C2 radical[J].中国物理 B,2011,20(4):43105-043105. |
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作者姓名: | 张小妞 施德恒 孙金锋 朱遵略 |
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作者单位: | College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China |
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基金项目: | Project supported by the National Natural Science Foundation of China (Grant No. 10874064) and the Program for Science & Technology Innovation Talents in Universities of Henan Province of China (Grant No. 2008HASTIT008). |
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摘 要: | The potential energy curves (PECs) of X1Σ+g and A1Πu electronic states of the C2 radical have been studied using the full valence complete active space self-consistent field (CASSCF) method followed by the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach in conjunction with the aug-cc-pV6Z basis set for internuclear separations from 0.08 nm to 1.66 nm. With these PECs of the C2 radical,the spectroscopic parameters of three isotopologues ( 12C2 ,12C13C and 13C2 ) have been determined. Compared in detail with previous studies reported in the literature,excellent agreement has been found. The complete vibrational levels G(υ),inertial rotation constants B υ and centrifugal distortion constants D υ for the 12C2 ,12C13C and 13C2 isotopologues have been calculated for the first time for the X1Σ+g and A1Πu electronic states when the rotational quantum number J equals zero. The results are in excellent agreement with previous experimental data in the literature,which shows that the presented molecular constants in this paper are reliable and accurate.
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关 键 词: | potential energy curve spectroscopic parameter molecular constant isotope effect |
收稿时间: | 2010-09-13 |
修稿时间: | 1/4/2011 12:00:00 AM |
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