Citation: TU Zhe-Yan, YANG Dong-Dong, WANG Fan, LI Xiang-Yuan. A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO²⁺, NUN and NUO⁺[J]. Acta Physico-Chimica Sinica, ;2012, 28(07): 1707-1713. doi: 10.3866/PKU.WHXB201205111 shu

A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO²⁺, NUN and NUO⁺

1.
1. College of Chemistry, Sichuan University, Chengdu 610064, P. R. China;
2. College of Chemical Engineering, Sichuan University, Chengdu 610065, P. R. China

Received Date: 15 March 2012
Available Online: 11 May 2012
Fund Project: 国家自然科学基金(20973116)资助项目 (20973116)

CCSD(T) calculations with small-core relativistic effective core potentials for equilibrium bond lengths and harmonic frequencies are presented for uranium triatomic OUO²⁺, NUN, and NUO⁺ species. The inner shell electron correlation of the U atom has almost no effect on the properties of these species, and the spin-orbit coupling only has a small effect, except in the bending mode of NUN. Our results agree reasonably well with previous theoretical results and the available experimental data, which indicates that the single-reference CCSD(T) method can be employed to study these species. Compared with previous results, the CCSD(T) results agree best with density functional theory (DFT) calculations performed using the PBE0 functional. The present work provides new estimates which are useful for future experimental work and for choosing proper exchange-correlation functionals in DFT calculations for these species.
- Uranium species,
- Coupled cluster theory,
- Spin-orbit coupling
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A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO2+, NUN and NUO+

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通讯作者: 陈斌, bchen63@163.com

A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO²⁺, NUN and NUO⁺