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

被引:659
作者
DOLG, M [1 ]
STOLL, H [1 ]
PREUSS, H [1 ]
PITZER, RM [1 ]
机构
[1] OHIO STATE UNIV, DEPT CHEM, COLUMBUS, OH 43210 USA
关键词
D O I
10.1021/j100124a012
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
Nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials are presented for element 105 (hahnium,Ha) together with corresponding energy-optimized valence basis sets. The method of energy adjustment of pseudopotentials is extended to a two-component formalism and to multiconfiguration wave functions. The accuracy of the pseudopotential scheme is demonstrated by a comparison of atomic valence-only results to corresponding all-electron data. Atomic multiconfiguration self-consistent field and multireference configuration interaction calculations for M and M+ (M = Nb, Ta, Ha) are compared with available experimental data. Corresponding molecular calculations, which included spin-orbit coupling, have been performed for the low-lying states of HaO and are compared to the results from corresponding calculations of the lighter homologs NbO and TaO.
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页码:5852 / 5859
页数:8
相关论文
共 47 条
[1]   ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].
ANDRAE, D ;
HAUSSERMANN, U ;
DOLG, M ;
STOLL, H ;
PREUSS, H .
THEORETICA CHIMICA ACTA, 1990, 77 (02) :123-141
[2]   HYPERFINE AND ZEEMAN STUDIES OF LOW-LYING ATOMIC LEVELS OF TA-181 AND THE NUCLEAR ELECTRIC QUADRUPOLE-MOMENT [J].
BURGER, KH ;
BUTTGENBACH, S ;
DICKE, R ;
GEBAUER, H ;
KUHNEN, R ;
TRABER, F .
ZEITSCHRIFT FUR PHYSIK A-HADRONS AND NUCLEI, 1980, 298 (03) :159-165
[3]   ELECTRONIC-STRUCTURE AND SPECTRA OF URANOCENE [J].
CHANG, AHH ;
PITZER, RM .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1989, 111 (07) :2500-2507
[4]   IMPROVED ABINITIO EFFECTIVE CORE POTENTIALS FOR MOLECULAR CALCULATIONS [J].
CHRISTIANSEN, PA ;
LEE, YS ;
PITZER, KS .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (11) :4445-4450
[5]   APPROXIMATE RELATIVISTIC CORRECTIONS TO ATOMIC RADIAL WAVE-FUNCTIONS [J].
COWAN, RD ;
GRIFFIN, DC .
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1976, 66 (10) :1010-1014
[6]   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
[7]   ABINITIO PSEUDOPOTENTIAL STUDY OF THE 1ST ROW TRANSITION-METAL MONOXIDES AND IRON MONOHYDRIDE [J].
DOLG, M ;
WEDIG, U ;
STOLL, H ;
PREUSS, H .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (04) :2123-2131
[8]   ENERGY-ADJUSTED PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS [J].
DOLG, M ;
STOLL, H ;
SAVIN, A ;
PREUSS, H .
THEORETICA CHIMICA ACTA, 1989, 75 (03) :173-194
[9]   ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE RARE-EARTH ELEMENTS [J].
DOLG, M ;
STOLL, H ;
PREUSS, H .
JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (03) :1730-1734
[10]  
DOLG M, UNPUB