The ground state and low-lying excited states of CCCN radical and its ions: a CASSCF/CASPT2 study

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	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
ISSN	0008-4204
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
WOS记录号	WOS:000383768200002
引用统计
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.