Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (07): 1707-1713.doi: 10.3866/PKU.WHXB201205111

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

TU Zhe-Yan1, YANG Dong-Dong1, WANG Fan1, LI Xiang-Yuan2   

  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:2012-03-15 Revised:2012-05-11 Published:2012-06-07
  • Contact: WANG Fan E-mail:wangf@scu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20973116).

Abstract:

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.

Key words: Uranium species, Coupled cluster theory, Spin-orbit coupling

MSC2000: 

  • O641