PES OF HIGH-TEMPERATURE VAPORS .8. TRANSITION-METAL DIHALIDES

被引：40

作者：

BERKOWITZ, J ^{[1
]}

STREETS, DG ^{[1
]}

GARRITZ, A ^{[1
]}

机构：

[1] UNIV NACL AUTONOMA MEXICO,FAC QUIM,DEPT QUIM TEOR,MEXICO CITY 20,MEXICO

来源：

JOURNAL OF CHEMICAL PHYSICS | 1979年 / 70卷 / 03期

关键词：

D O I：

10.1063/1.437568

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 He 1 protoelectron spectra of transition metal halide vapors MX 2 (M = Mn, Fe, Co, Ni; X = Cl, Br) are presented. The spectra are interpreted by comparing the experimental ionization energies with transition state eigenvalues calculated by the multiple scattering scheme, using a cellular (but not muffin tin) partitioning of space. Satisfactory correlation between theory and experiment is achieved when the calculations are carried out with spin-polarized orbitals. This correlation leads to the conclusion that the metal 3d orbitals contribute predominantly to the uppermost occupied orbitals for MnX2, FeX2, and CoX2, but they are drawn deeper in NiX2 and become corelike orbitals at ZnX2, the full d shell. © 1979 American Institute of Physics.

引用

页码：1305 / 1311

页数：7

共 21 条

[1] Geometry and electronic states of CuF2 [J].

Basch, H. ;

Hollister, C. ;

Moskowitz, J. W. .

CHEMICAL PHYSICS LETTERS, 1969, 4 (02) :79-80

[2]

BERKOWIT.J, 1972, J CHEM PHYS, V56, P2766, DOI 10.1063/1.1677606

[3] PES OF HIGH-TEMPERATURE VAPORS .6. 304 A AND 584 A PES OF ZN, CD, AND HG HALIDES AND ELECTRONEGATIVITY SCALE [J].

BERKOWITZ, J .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (01) :407-413

[4]

DEKOCK CW, 1966, J CHEM PHYS, V44, P4378

[5]

ELLIS DE, COMMUNICATION

[6]

GARRITZ A, UNPUBLISHED

[7]

GRUEN DM, PROG INORG CHEM, V14, P119

[8] BOND DISTANCES AND ESTIMATED BENDING FREQUENCIES OF SOME 1ST ROW TRANSITION-METAL DIHALIDES - ELECTRON-DIFFRACTION STUDIES [J].

HARGITTAI, I ;

TREMMEL, J .

COORDINATION CHEMISTRY REVIEWS, 1976, 18 (02) :257-271

[9] IMPROVED STATISTICAL EXCHANGE APPROXIMATION FOR INHOMOGENEOUS MANY-ELECTRON SYSTEMS [J].

HERMAN, F ;

VANDYKE, JP ;

ORTENBUR.IB .

PHYSICAL REVIEW LETTERS, 1969, 22 (16) :807-&

[10]

Herman F., 1970, INT J QUANTUM CHEM, V3, P827

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