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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
Source PublicationCANADIAN JOURNAL OF PHYSICS
ISSN0008-4204
Volume94Issue:9Pages:803-807
AbstractThe 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.
description.department[yu, angyang] chinese acad sci, inst met res, shenyang 110016, peoples r china
KeywordCccn Radical Ground State Low-lying Excited States Complete Active Space Self-consistent Field Multi-configuration Second-order Perturbation Theory
Subject AreaPhysics, Multidisciplinary
Funding OrganizationNatural Science Foundation of China [31401080]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/76284
Collection中国科学院金属研究所
Corresponding AuthorYu, AY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China.
Recommended Citation
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.
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