LEADER 05220nam 2200649Ia 450 001 9910784533603321 005 20170815122910.0 010 $a1-281-18640-6 010 $a9786611186401 010 $a0-08-053071-0 035 $a(CKB)1000000000384430 035 $a(EBL)331902 035 $a(OCoLC)469643621 035 $a(SSID)ssj0000144444 035 $a(PQKBManifestationID)11150639 035 $a(PQKBTitleCode)TC0000144444 035 $a(PQKBWorkID)10146300 035 $a(PQKB)10961356 035 $a(MiAaPQ)EBC331902 035 $a(PPN)182568806 035 $a(EXLCZ)991000000000384430 100 $a20000229d2000 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 14$aThe effective crystal field potential$b[electronic resource] /$fJacek Mulak and Zbigniew Gajek 205 $a1st ed. 210 $aNew York ;$aAmsterdam $cElsevier$d2000 215 $a1 online resource (319 p.) 300 $aDescription based upon print version of record. 311 $a0-08-043608-0 320 $aIncludes bibliographical references (p. 263-286) and indexes. 327 $aFront Cover; The Effective Crystal Field Potential; Copyright Page; Contents; Chapter 1. Introduction; Chapter 2. Parameterization of crystal field Hamiltonian; 2.1. Operators and parameters of the crystal field Hamiltonian; 2.2. Basic parameterizations; 2.3. Symmetry transformations of the operators; 2.4. The number of independent crystal field parameters; 2.5. Standardization of the crystal field Hamiltonian; 2.6. Final remark; Chapter 3. The effective crystal field potential. Chronological development of crystal field models 327 $aChapter 4. Ionic complex or quasi-molecular cluster. Generalized product function4.1 Concept of the generalized product function; 4.2 The density functions and the transition density functions; 4.3 Model of the generalized product functions; 4.4 Crystal field effect in the product function model; Chapter 5. Point charge model (PCM); 5.1 PCM potential and its parameters; 5.2 Simple partial PCM potentials; 5.3 Extension of PCM-higher point multipole contribution; Chapter 6. One-configurational model with neglecting the non-orthogonality. The charge penetration and exchange effects 327 $a6.1 Classical electrostatic potential produced by the ligand charge distribution6.2 The charge penetration effect and the exchange interaction in the generalized product function model; 6.3 The weight of the penetration and exchange effects in the crystal field potential; 6.4 Calculation of the two-centre integrals; 6.5 Final remarks; Chapter 7. The exclusion model. One-configurational approach with regard to non-orthogonality of the wave functions; 7.1 Three types of the non-orthogonality 327 $a7.2 The renormalization of the open-shell Hamiltonian Ha owing to the non-orthogonality of the one-electron functions7.3 The contact-covalency-the main component of the crystal field potential; 7.4 The contact-shielding; 7.5 The contact-polarization; 7.6 Mechanisms of the contact-shielding and contact-polarization in terms of the exchange charge notion; Chapter 8. Covalency contribution, i.e. the charge transfer effect; 8.1 The one-electron excitations. Group product function for the excited state; 8.2 The renormalization of the open-shell Hamiltonian due to the covalency effect 327 $a8.3 Basic approximations8.4 The one-electron covalency potential Vcov; 8.5 The one-electron covalency potential V cov in the molecular-orbital formalism; 8.6 Remarks on the covalency mechanism; Chapter 9. Schielding and antishielding effect: contributions from closed electron shells; 9.1 Phenomenological quantification of the screening effect; 9.2 Microscopic model of the screening effect; 9.3 General expressions for the screening factors; 9.4 The screening factors; Chapter 10. Electrostatic crystal field contributions with consistent multipolar effects. Polarization 327 $a10.1 Expansion of the electrostatic potential of point charge system into the multipole series 330 $aAs it results from the very nature of things, the spherical symmetry of the surrounding of a site in a crystal lattice or an atom in a molecule can never occur. Therefore, the eigenfunctions and eigenvalues of any bound ion or atom have to differ from those of spherically symmetric respective free ions. In this way, the most simplified concept of the crystal field effect or ligand field effect in the case of individual molecules can be introduced. The conventional notion of the crystal field potential is narrowed to its non-spherical part only through ignoring the dominating spherical part 606 $aComplex compounds 606 $aCrystal field theory 615 0$aComplex compounds. 615 0$aCrystal field theory. 676 $a530.14 676 $a538.43 676 $a538/.43 21 700 $aMulak$b J$01500570 701 $aGajek$b Zbigniew$01500571 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910784533603321 996 $aThe effective crystal field potential$93727309 997 $aUNINA