LEVEL ORDERING IN FERROCENE - COMPARISON BETWEEN HARTREE-FOCK-SLATER AND HARTREE-FOCK MODELS

被引:44
作者
BAERENDS, EJ [1 ]
ROS, P [1 ]
机构
[1] FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS
关键词
D O I
10.1016/0009-2614(73)85105-X
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
引用
收藏
页码:391 / 393
页数:3
相关论文
共 14 条
[1]   ELECTRONIC ABSORPTION SPECTRUM OF FERROCENE [J].
ARMSTRON.AT ;
SMITH, F ;
ELDER, E ;
MCGLYNN, SP .
JOURNAL OF CHEMICAL PHYSICS, 1967, 46 (11) :4321-&
[2]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[3]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[4]  
BARBER M, 1973, J CHEM SOC FARAD T 2, P559, DOI 10.1039/f29736900559
[5]   ON MOLECULAR STRUCTURE OF FERROCENE FE(C5H5)2 [J].
BOHN, RK ;
HAALAND, A .
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1966, 5 (05) :470-+
[6]  
CLEMENTI F, 1965, IBM J RES DEVELOP S, V9, P2
[7]  
CLEMENTI R, 1967, J CHEM PHYS, V47, P1865
[8]   IONIZATION POTENTIALS OF FERROCENE AND KOOPMANS THEOREM - AB-INITIO LCAO-MO-SCF CALCULATION [J].
COUTIERE, M ;
VEILLARD, A ;
DEMUYNCK, J .
THEORETICA CHIMICA ACTA, 1972, 27 (04) :281-&
[9]   ELECTRONIC-STRUCTURE OF NICKEL TETRACYANONICKELATE NI(CN)2-/4 AND NICKEL CARBONYL NI(CO)4 - AB-INITIO LCAO-MO-SCF CALCULATION [J].
DEMUYNCK, J ;
VEILLARD, A .
THEORETICA CHIMICA ACTA, 1973, 28 (03) :241-265
[10]   ELECTRONIC-STRUCTURE OF METAL-COMPLEXES CONTAINING PI-CYCLOPENTADIENYL AND RELATED LIGANDS .1. HE(I) PHOTOELECTRON SPECTRA OF SOME CLOSED-SHELL METALLOCENES [J].
EVANS, S ;
GREEN, MLH ;
ORCHARD, AF ;
JEWITT, B ;
PYGALL, CF .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1972, 68 (11) :1847-&