Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion

被引:82
作者
Zhang, ZY [1 ]
Pitzer, RM [1 ]
机构
[1] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA
关键词
D O I
10.1021/jp991867q
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The ground and excited electronic states of the uranyl ion UO22+ are computed using relativistic core and spin-orbit potentials and multireference graphical unitary group approach configuration interaction as implemented in the COLUMBUS suite of programs. Excitation energies, symmetric stretch vibrational frequencies, and angular momentum coupling properties are compared to the extent possible with spectroscopic data from Cs2UO2Cl4 and CsUO2(NO3)(3).
引用
收藏
页码:6880 / 6886
页数:7
相关论文
共 82 条
[1]  
[Anonymous], 1988, MATH FRONTIERS COMP
[2]  
Balasubramanian K, 1997, RELATIVISTIC EFFEC A
[3]   APPLICATIONS OF 2-PHOTON SPECTROSCOPY TO INORGANIC-COMPOUNDS .2. SPECTRUM AND ELECTRONIC-STRUCTURE OF CSUO2(NO3)3 [J].
BARKER, TJ ;
DENNING, RG ;
THORNE, JRG .
INORGANIC CHEMISTRY, 1992, 31 (08) :1344-1353
[4]   APPLICATIONS OF 2-PHOTON SPECTROSCOPY TO INORGANIC-COMPOUNDS .1. SPECTRUM AND ELECTRONIC-STRUCTURE OF CS2UO2CL4 [J].
BARKER, TJ ;
DENNING, RG ;
THORNE, JRG .
INORGANIC CHEMISTRY, 1987, 26 (11) :1721-1732
[5]  
BECQUEREL E, 1872, CR HEBD SEANCES ANCA, V75, P296
[6]  
Becquerel H., 1896, Comptes Rendus de l'Academie des Sciences, V122, P420
[7]  
BECQUEREL H, 1909, VERSL GEWONE VERGAD, V12, P76
[8]  
Becquerel H., 1885, COMPT REND LACAD SCI, V101, P1252
[9]   ABSORPTION SPECTRUM OF URANYL ION IN PERCHLORATE MEDIA .3. RESOLUTION OF ULTRAVIOLET BAND STRUCTURE - SOME CONCLUSIONS CONCERNING EXCITED STATE OF UO22+ [J].
BELL, JT ;
BIGGERS, RE .
JOURNAL OF MOLECULAR SPECTROSCOPY, 1968, 25 (03) :312-&
[10]  
BLAUDEAU J, UNPUB INT J QUANTUM