IMR OpenIR
The ground state and low-lying excited states of CCCN radical and its ions: a CASSCF/CASPT2 study
Yu, AY; Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.
2016-09-01
发表期刊CANADIAN JOURNAL OF PHYSICS
ISSN0008-4204
卷号94期号:9页码:803-807
摘要The ground state and low-lying excited states of the CCCN radical and its ions have been investigated systematically using the complete active space self-consistent field (CASSCF) and multi-configuration second-order perturbation theory (CASPT2) methods in conjunction with the ANO-RCC-TZP basis set. The calculated results show that the state 1(2)Sigma(+) has the lowest CASPT2 energy among the electronic states. By means of the geometric optimization of this radical, it could be found that the molecule exhibits linear structure, with the bond lengths R-1 = 1.214 angstrom, R-2 = 1.363 angstrom, R-3 = 1.162 angstrom, which are very close to the experimental values. The calculated vertical excitation energies and the corresponding oscillator strengths show that there are three relatively strong peaks at energies 0.63, 4.04, and 5.49 eV, which correspond to the transitions 1(2)Sigma(+) -> 1(2)Pi, 1(2)Sigma(+)-> 2(2)Pi, and 1(2)Sigma(+) -> 2(2)Sigma(+), respectively. Additionally, the electronic configuration and the harmonic vibration frequencies of each state are also investigated.
部门归属[yu, angyang] chinese acad sci, inst met res, shenyang 110016, peoples r china
关键词Cccn Radical Ground State Low-lying Excited States Complete Active Space Self-consistent Field Multi-configuration Second-order Perturbation Theory
学科领域Physics, Multidisciplinary
资助者Natural Science Foundation of China [31401080]
收录类别sci
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/76284
专题中国科学院金属研究所
通讯作者Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.
推荐引用方式
GB/T 7714
Yu, AY,Yu, AY . The ground state and low-lying excited states of CCCN radical and its ions: a CASSCF/CASPT2 study[J]. CANADIAN JOURNAL OF PHYSICS,2016,94(9):803-807.
APA Yu, AY,&Yu, AY .(2016).The ground state and low-lying excited states of CCCN radical and its ions: a CASSCF/CASPT2 study.CANADIAN JOURNAL OF PHYSICS,94(9),803-807.
MLA Yu, AY,et al."The ground state and low-lying excited states of CCCN radical and its ions: a CASSCF/CASPT2 study".CANADIAN JOURNAL OF PHYSICS 94.9(2016):803-807.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Yu, AY]的文章
[Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.]的文章
百度学术
百度学术中相似的文章
[Yu, AY]的文章
[Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.]的文章
必应学术
必应学术中相似的文章
[Yu, AY]的文章
[Yu, AY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。