Theoretical approaches to the description of the electronic structure and chemical reactivity of transition metal compounds (Englisch)
Nationallizenz
- Neue Suche nach: Tsipis, C.A.
- Neue Suche nach: Tsipis, C.A.
In:
Coordination Chemistry Reviews
;
108
, 2
;
163-311
;
1990
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ISSN:
- Aufsatz (Zeitschrift) / Elektronische Ressource
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Titel:Theoretical approaches to the description of the electronic structure and chemical reactivity of transition metal compounds
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Beteiligte:Tsipis, C.A. ( Autor:in )
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Erschienen in:Coordination Chemistry Reviews ; 108, 2 ; 163-311
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Verlag:
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Erscheinungsdatum:11.07.1990
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Format / Umfang:149 pages
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ISSN:
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DOI:
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Medientyp:Aufsatz (Zeitschrift)
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Format:Elektronische Ressource
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Sprache:Englisch
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Schlagwörter:A electron affinity , AO atomic orbital , Arg-141 arginine-141 , BDE bond dissociation energy , Bz benzyl , CAS complete active space , CASSCF complete active space self-consistent-field method [61] , CASSCF-CCI complete active space self-consistent-field with contracted configuration interaction [223,224] , CCI contracted configuration interaction , CDD chemical difference density [182,185] , CET correlated electron transfer [86] , CI configuration interaction , CNDO complete neglect of differential overlap [152] , CNDO/2 CNDO version 2 , CNDO/S2 CNDO version S2 for interpreting electronic spectra , Cp cyclopentadienyl , CSOV constrained space orbital variation [135] , CT charge transfer , DCCI dissociation-consistent CI [201,202] , DCD Dewar-Chatt-Duncanson model [370,371] , DF Dirac-Fock [57,58] , DFOCE Dirac-Fock one-centre expansion calculations [211] , DISP dispersion , DSW-Xα∢b Dirac-scattered-wave Xα [49,50] , DV-Xα discrete variational Xα [48] , ECP effective core potential or pseudopotential [53–56] , EHMO extended Hückel molecular orbital method [71–78] , EHMO-SCCC extended Hückel molecular orbital method with self-onsistent charge and configuration , 2e-2O two-electron-two-orbital interactions [90] , 4e-2O four-electron-two-orbital interactions [90] , EPM electrostatic potential map [165] , Es electrostatic , ESR electron spin resonance , Et ethyl , FMO frontier molecular orbital , FO frozen orbital , GMO generalized molecular orbital method , GMO-CI GMO with CI , GTO Gaussian-type orbital , GVB generalized valence bond method [63,64] , GVB-CI GVB with CI , GVB-DCCI GVB with DCCI [201,202,213] , GVB-RCI GVB with restricted CI , HF Hartree-Fock approximation , HF-CI HF with CI , HF-CI+D HF-CI plus Davidson correction [452] , HFS Hartree-Fock-Slater or Xa method [43–46] , HOMO highest occupied molecular orbital , INDO intermediate neglect of differential overlap [152] , INDO/S-CI INDO version S for interpreting electronic spectra with CI , IP ionization potential , IRC intrinsic reaction coordinate , IR infrared , LCAO linear combination of atomic orbital technique , LCAO-SCF-MO LCAO-self-consistent field molecular orbital , LCGTO-Xα linear combination of Gaussian-type orbitals Xα [51,52] , LD local density approximation [37–42] , LDF local density functional [37–42] , LF ligand field , LUMO lowest unoccupied molecular orbital , MCPF modified coupled pair functional formalism [203] , MCSCF multiconfiguration self-consistent field technique [27,28] , MCSCF+1+2 MCSCF with singly and doubly excited CI , Me methyl , MINDO/3 modified intermediate neglect of differential overlap version 3 [152] , MINDO/SR MINDO version SR for interpreting electronic spectra , MNDO modified neglect of differential overlap , MO molecular orbital , MO-CI molecular orbital calculations with CI , MOVB molecular orbital-valence bond approximation [86] , MP2 second order Möller-Plesset perturbation theory [290] , MP3 third order Möller-Plesset perturbation theory [290] , MP4(SDTQ) fourth order Möller-Plesset perturbation theory including singly, doubly, triply and quadruply excited CI [225] , MRD-CI multireference single and double CI , MS-Xα multiple-scattering Xα [47] , MSW-Xα multiple-scattering wave Xα [47] , NDO neglect of differential overlap [66–70] , NHOMO next HOMO , NLUMO next LUMO , NMR nuclear magnetic resonance , OMO occupied MO , OV overlap , PA proton affinity , Ph phenyl , PL polarization , PMO perturbational molecular orbital analysis [139–144] , PP perfect pairing , PPP Pariser-Parr-Pople , PRDDO projection of diatomic differential overlap , PSHONDO ab iintio SCF program with a very fast integral evaluation , R alkyl , RCI restricted CI , R
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Datenquelle:
Inhaltsverzeichnis – Band 108, Ausgabe 2
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- 115
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Metalloporphyrins as models for the cytochromes p-450Gunter, Maxwell J. / Turner, Peter et al. | 1990
- 163
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Theoretical approaches to the description of the electronic structure and chemical reactivity of transition metal compoundsTsipis, C.A. et al. | 1990
- 313
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Author index| 1991
- 313
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Subject index| 1991