EXTENDED HUCKEL CALCULATIONS INCLUDING S,P,D ORBITALS - STUDY OF FERROCENE MOLECULE AND ITS MONO AND DICHLORO DERIVATIVES

被引：19

作者：

BOTREL, A ^{[1
]}

DIBOUT, P ^{[1
]}

LISSILLOUR, R ^{[1
]}

机构：

[1] UNIV RENNES,LAB CHIM THEORIQUE,148 AVE GEN LECLERC,RENNES,FRANCE

来源：

THEORETICA CHIMICA ACTA | 1975年 / 37卷 / 01期

关键词：

D O I：

10.1007/BF00549769

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

页码：37 / 46

页数：10

共 35 条

[1] SEMIEMPIRICAL MOLECULAR-ORBITAL CALCULATIONS .4. SOME METALLOCENES
ARMSTRONG, AT
CARROLL, DG
MCGLYNN, SP
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (03) : 1104 - +
[2] Ballhausen C. J., 1965, MOLECULAR ORBITAL TH
[3] ON MOLECULAR STRUCTURE OF FERROCENE FE(C5H5)2
BOHN, RK
HAALAND, A
[J]. JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1966, 5 (05) : 470 - +
[4] BOTREL A, 1973, CR ACAD SCI C CHIM, V276, P339
[5] IONIZATION POTENTIALS OF FERROCENE AND KOOPMANS THEOREM - AB-INITIO LCAO-MO-SCF CALCULATION
COUTIERE, M
VEILLARD, A
DEMUYNCK, J
[J]. THEORETICA CHIMICA ACTA, 1972, 27 (04): : 281 - &
[6] DAHL JP, 1961, KGL DANSKE VIDENSKAB, V33, P5
[7] ELECTRONIC STRUCTURE OF METAL BIS-CYCLOPENTADIENYLS
DUNITZ, JD
ORGEL, LE
[J]. JOURNAL OF CHEMICAL PHYSICS, 1955, 23 (05) : 954 - 958
[8] THE CRYSTAL STRUCTURE OF FERROCENE
DUNITZ, JD
ORGEL, LE
RICH, A
[J]. ACTA CRYSTALLOGRAPHICA, 1956, 9 (04): : 373 - 375
[9] FISHER RD, 1963, THEOR CHIM ACTA, V1, P418
[10] AN EXTENDED HUCKEL THEORY .I. HYDROCARBONS
HOFFMANN, R
[J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (06) : 1397 - &