物理化学学报2012，Vol.28Issue(7)：1707-1713,7.DOI:10.3866/PKU.WHXB201205111
等电子三原子铀化物OUO2+、NUN和NUO+的结构和谐振频率的CCSD(T)计算研究
A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO2+, NUN and NUO+
摘要
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 PBEO functional. The present work provides new estimates which are useful for future experimental work and for choosing proper exchange-correlation functional in DFT calculations for these species.关键词
铀化物/耦合簇理论/旋轨耦合Key words
Uranium species/ Coupled cluster theory/ Spin-orbit coupling分类
数理科学引用本文复制引用
涂喆研,杨冬冬,王繁,李象远..等电子三原子铀化物OUO2+、NUN和NUO+的结构和谐振频率的CCSD(T)计算研究[J].物理化学学报,2012,28(7):1707-1713,7.基金项目
国家自然科学基金(20973116)资助项目 （20973116）
