DIRAC-FOCK ONE-CENTER CALCULATIONS .6. TETRAHEDRAL AND OCTAHEDRAL MODEL SYSTEMS CEH4, THH4, CRH6, MOH6, WH6, UH6 AND (106)H6

被引:74
作者
PYYKKO, P [1 ]
DESCLAUX, JP [1 ]
机构
[1] CEN,CPN,DRF,F-38041 GRENOBLE,FRANCE
关键词
D O I
10.1016/0301-0104(78)80041-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:261 / 280
页数:20
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[1]   CHEMICAL BONDING AND REACTIVITY IN NICKEL-ETHENE COMPLEXES - ABINITIO MO-SCF STUDY [J].
AKERMARK, B ;
ALMEMARK, M ;
ALMLOF, J ;
BACKVALL, JE ;
ROOS, B ;
STOGARD, A .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (14) :4617-4624
[2]   A ONE-CENTRE STUDY OF SILANE MOLECULE [J].
ALBASINY, EL ;
COOPER, JRA .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1965, 85 (548P) :1133-&
[3]   CALCULATION OF ELECTRONIC PROPERTIES OF BH4-, CH4 AND NH4+ USING 1-CENTRE SELF-CONSISTENT FIELD WAVE FUNCTIONS [J].
ALBASINY, EL ;
COOPER, JRA .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1963, 82 (526) :289-&
[4]   SILYLMETHYL AND RELATED COMPLEXES .5. METALLOCENE BIS(TRIMETHYLSILYL)METHYLS AND BENZHYDRYLS OF EARLY TRANSITION-METALS [M(ETA5-C5H5)2R](M = TI OR V) AND [META5-C5H5)2(X)R](M = ZR OR HF AND X = CL OR R), AND CRYSTAL AND MOLECULAR STRUCTURES OF [M(ETA5-C5H5)2(CHPH2)2] (M = ZR OR HF) [J].
ATWOOD, JL ;
BARKER, GK ;
HOLTON, J ;
HUNTER, WE ;
LAPPERT, MF ;
PEARCE, R .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (20) :6645-6652
[5]   ISOLATION AND STRUCTURAL CHARACTERIZATION OF A MU-DI(ETA-5-ETA-1-CYCLOPENTADIENYL)DITHORIUM(IV) COMPLEX [J].
BAKER, EC ;
RAYMOND, KN ;
MARKS, TJ ;
WACHTER, WA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (24) :7586-7588
[6]   VALENCE AND CORE ELECTRON ENERGIES IN ALKYL CADMIUM COMPOUNDS FROM ABINITIO CALCULATIONS AND PHOTOELECTRON-SPECTRA - ELECTRIC-FIELD GRADIENTS IN GAS-PHASE CD COMPOUNDS [J].
BANCROFT, GM ;
CREBER, DK ;
BASCH, H .
JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (11) :4891-4897
[7]   SHAKE-UP SATELLITES IN X-RAY PHOTOELECTRON (ESCA) SPECTRA OF 5F0TH(IV) COMPOUNDS [J].
BANCROFT, GM ;
SHAM, TK ;
ESQUIVEL, JL ;
LARSSON, S .
CHEMICAL PHYSICS LETTERS, 1977, 51 (01) :105-110
[8]   CRYSTAL STRUCTURE OF AN ORGANOMETALLIC COMPLEX WITH TITANIUM-CARBON SIGMA BONDS - TETRABENZYLTITANIUM [J].
BASSI, IW ;
ALLEGRA, G ;
SCORDAMA.R ;
CHIOCCOL.G .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (15) :3787-&
[9]   MOLECULAR-ORBITALS AND PHOTOELECTRON-SPECTRA OF SOME TITANIUM(IV) ORGANOMETALLIC COMPOUNDS [J].
BASSOBERT, M ;
CASSOUX, P ;
CRASNIER, F ;
GERVAIS, D ;
LABARRE, J ;
DELOTH, P .
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1977, 136 (02) :201-210
[10]   NEUTRON-DIFFRACTION STUDIES ON TRANSITION-METAL HYDRIDE COMPLEXES [J].
BAU, R ;
KOETZLE, TF .
PURE AND APPLIED CHEMISTRY, 1978, 50 (01) :55-64