Theoretical prediction of the second to fourth actinide ionization potentials

被引:55
作者
Cao, XY
Dolg, M
机构
[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany
[2] Zhongshan Univ, Dept Biochem, Guangzhou 510275, Peoples R China
[3] Univ Cologne, Inst Theoret Chem, D-50939 Cologne, Germany
关键词
D O I
10.1080/0026897021000046807
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
Theoretical values for the experimentally mostly undetermined second to fourth ionization potentials of the actinide elements Ac to Lr are presented. One set of results is based on relativistic ab initio pseudopotential calculations at the complete active space self-consistent field and multi-reference averaged coupled-pair functional level of theory, corrected for spin-orbit effects, combined with extrapolations of the correlation contributions to the basis set limit. A second set of values also takes into account the errors of the applied pseudopotentials with respect to all-electron multi-configuration self-consistent field calculations applying the Dirac-Coulorrlb Hamiltonian. The quality of the predictions is estimated from related calculations on the lanthanide elements La to Lu, where the experimental values are available.
引用
收藏
页码:961 / 969
页数:9
相关论文
共 45 条
[1]  
[Anonymous], RSC SPECIALIST PERIO
[2]  
[Anonymous], ENCY COMPUTATIONAL C
[3]  
[Anonymous], ENCY COMPUTATIONAL C
[4]  
Balasubramanian K, 1998, ENCY COMPUTATIONAL C, P2471
[5]  
Blaise J., 1992, International Tables of Selected Constants, V20
[6]  
CAO X, 2003, IN PRESS J CHEM PHYS
[7]   Basis set limit extrapolation of ACPF and CCSD(T) results for the third and fourth lanthanide ionization potentials [J].
Cao, XY ;
Dolg, M .
CHEMICAL PHYSICS LETTERS, 2001, 349 (5-6) :489-495
[8]   Valence basis sets for relativistic energy-consistent small-core lanthanide pseudopotentials [J].
Cao, XY ;
Dolg, M .
JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (16) :7348-7355
[9]   RELATIVISTIC AND CORRELATION-EFFECTS FOR ELEMENT 105 (HAHNIUM, HA) - A COMPARATIVE-STUDY OF M AND MO (M = NB, TA, HA) USING ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS [J].
DOLG, M ;
STOLL, H ;
PREUSS, H ;
PITZER, RM .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (22) :5852-5859
[10]   ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 1ST-ROW TRANSITION-ELEMENTS [J].
DOLG, M ;
WEDIG, U ;
STOLL, H ;
PREUSS, H .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) :866-872