ELECTRONIC-STRUCTURE OF UF5

被引：16

作者：

ROSEN, A ^{[1
]}

FRICKE, B ^{[1
]}

机构：

[1] UNIV ESSEN GESAMTHSCH,DEPT PHYS,D-4300 ESSEN,FED REP GER

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 61卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)85088-5

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：

Non-relativistic and relativistic self-consistent Hartree-Fock-Slater and Dirac-Slater models have been used to calculate one-electron energy levels and ionization energies for UF5. The calculations were performed in an assumed structure of C4v symmetry with the uranium atom at the center of mass of the molecule. The spacing and level ordering are compared with earlier results obtained with the MS Xα method using the muffin-tin approximation. Connections with the multi-photon isotope separation scheme of UF6 are discussed. © 1979.

引用

页码：75 / 78

页数：4

共 24 条

[1]

AMBARTZUMIAN RV, 1976, OPTICAL SCI, V3

[2] CALCULATED ELECTRONIC-STRUCTURE OF URANIUM HEXAFLUORIDE [J].

BORING, M ;

MOSKOWITZ, JW .

CHEMICAL PHYSICS LETTERS, 1976, 38 (01) :185-187

[3] MOLECULAR-BEAM STUDY OF MULTIPHOTON DISSOCIATION OF SF6 [J].

COGGIOLA, MJ ;

SCHULZ, PA ;

LEE, YT ;

SHEN, YR .

PHYSICAL REVIEW LETTERS, 1977, 38 (01) :17-20

[4] Discrete variational method for the energy-band problem with general crystal potentials [J].

Ellis, D. E. ;

Painter, G. S. .

PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898

[5] CHEMICAL AND PHASE-TRANSFORMATIONS IN URANIUM HEXAFLUORIDE AT HIGH-TEMPERATURES [J].

GALKIN, NP ;

TUMANOV, YN .

SOVIET ATOMIC ENERGY-USSR, 1971, 30 (04) :455-&

[6]

GALKIN NP, 1970, J PHYS CHEM, V44, P1726

[7] THERMOCHEMISTRY OF GASEOUS UF5 AND UF4 [J].

HILDENBRAND, DL .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (11) :4788-4794

[8] CHEMICAL BONDING OF A MOLECULAR TRANSITION-METAL ION IN A CRYSTALLINE ENVIRONMENT [J].

JOHNSON, KH ;

SMITH, FC .

PHYSICAL REVIEW B, 1972, 5 (03) :831-&

[9]

KALDOR A, 1968, JAN C PHYS QUANT EL, P32

[10]

KALDOR A, 1978, LASER FOCUS APR, P4

← 1 2 3 →