GROUND-STATE ELECTRON CONFIGURATION OF ELEMENT-111

被引：83

作者：

ELIAV, E

KALDOR, U

SCHWERDTFEGER, P

HESS, BA

ISHIKAWA, Y

机构：

[1] UNIV AUCKLAND,DEPT CHEM,AUCKLAND,NEW ZEALAND

[2] UNIV BONN,INST THEORET & PHYS CHEM,D-53115 BONN,GERMANY

[3] UNIV PUERTO RICO,DEPT CHEM,SAN JUAN,PR 00931

来源：

PHYSICAL REVIEW LETTERS | 1994年 / 73卷 / 24期

关键词：

D O I：

10.1103/PhysRevLett.73.3203

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The low-lying electronic states of element 111 are investigated by the relativistic coupled-cluster method based on the Dirac-Coulomb-Breit Hamiltonian. A large basis set (26s21? p? 16d9f7g5h) of Gaussian-type orbitals is used. In contrast to the lighter group 11 elements, the ground state of the atom is 6d97s2D522; the D322 state is higher by 2.69 eV, and the 6d107sS2 lies 2.95 eV above the D522. The reversal is ascribed to relativistic effects; without them, the S2 energy is 5.43 eV below the D2. The calculated electron affinity of the atom is 1.56 eV, and its ionization potential is 10.6 eV. © 1994 The American Physical Society.

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页码：3203 / 3206

页数：4

相关论文

共 23 条

[1] MULTIPARTICLE BOUND-STATES IN QED [J].

BUCHMULLER, W ;

DIETZ, K .

ZEITSCHRIFT FUR PHYSIK C-PARTICLES AND FIELDS, 1980, 5 (01) :45-54

[2] A FINITE-NUCLEUS MODEL FOR RELATIVISTIC ELECTRONIC-STRUCTURE CALCULATIONS USING A DOUGLAS-KROLL-TRANSFORMED HAMILTONIAN [J].

CHANDRA, P ;

HESS, BA .

THEORETICA CHIMICA ACTA, 1994, 88 (03) :183-199

[3] GRASP - A GENERAL-PURPOSE RELATIVISTIC ATOMIC-STRUCTURE PROGRAM [J].

DYALL, KG ;

GRANT, IP ;

JOHNSON, CT ;

PARPIA, FA ;

PLUMMER, EP .

COMPUTER PHYSICS COMMUNICATIONS, 1989, 55 (03) :425-456

[4] RELATIVISTIC COUPLED-CLUSTER METHOD BASED ON DIRAC-COULOMB-BREIT WAVE-FUNCTIONS - GROUND-STATE ENERGIES OF ATOMS WITH 2 TO 5 ELECTRONS [J].

ILYABAEV, EE ;

KALDOR, U ;

ISHIKAWA, Y .

CHEMICAL PHYSICS LETTERS, 1994, 222 (1-2) :82-87

[5] OPEN-SHELL RELATIVISTIC COUPLED-CLUSTER METHOD WITH DIRAC-FOCK-BREIT WAVE-FUNCTIONS - ENERGIES OF THE GOLD ATOM AND ITS CATION [J].

ELIAV, E ;

KALDOR, U ;

ISHIKAWA, Y .

PHYSICAL REVIEW A, 1994, 49 (03) :1724-1729

[6] IONIZATION-POTENTIALS AND EXCITATION-ENERGIES OF THE ALKALI-METAL ATOMS BY THE RELATIVISTIC COUPLED-CLUSTER METHOD [J].

ELIAV, E ;

KALDOR, U ;

ISHIKAWA, Y .

PHYSICAL REVIEW A, 1994, 50 (02) :1121-1128

[7]

ELIAV E, IN PRESS PHYS REV A

[8]

Fricke B., 1975, STRUCT BOND, V21, P89

[9] RELATIVISTIC MANY-BODY PERTURBATION-THEORY CALCULATIONS BASED ON DIRAC-FOCK-BREIT WAVE-FUNCTIONS [J].

ISHIKAWA, Y ;

QUINEY, HM .

PHYSICAL REVIEW A, 1993, 47 (03) :1732-1739

[10] RELATIVISTIC DIRAC-FOCK AND MANY-BODY PERTURBATION CALCULATIONS ON HE, HE-LIKE IONS, NE, AND AR [J].

ISHIKAWA, Y .

PHYSICAL REVIEW A, 1990, 42 (03) :1142-1150