000 03332nam a22004935i 4500
001 978-3-540-32501-7
003 DE-He213
005 20161121231105.0
007 cr nn 008mamaa
008 100806s2006 gw | s |||| 0|eng d
020 _a9783540325017
_9978-3-540-32501-7
024 7 _a10.1007/b136753
_2doi
050 4 _aQD146-197
072 7 _aPNK
_2bicssc
072 7 _aSCI013030
_2bisacsh
082 0 4 _a546
_223
245 1 0 _aMagnetic Functions Beyond the Spin-Hamiltonian
_h[electronic resource] /
_cedited by D. M. P. Mingos.
264 1 _aBerlin, Heidelberg :
_bSpringer Berlin Heidelberg,
_c2006.
300 _aX, 278 p.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
490 1 _aStructure and Bonding,
_x0081-5993 ;
_v117
505 0 _aR. Boca: Magnetic Parameters and Magnetic Functions in Mononuclear Complexes Beyond the Spin-Hamiltonian Formalism: Introduction -- Energy Levels of Multi-Term Systems -- Modeling the Magnetic Parameters -- Calculations of Energy Levels and Magnetic Parameters -- Empirical Magnetic Parameters -- Conclusions -- References -- Appendix A: Spectroscopic Constants, Coefficients and Matrix Elements -- Appendix B: Elements of the Irreducible Tensor Approach -- Appendix C: Classification of Crystal-Field Terms and Multiplets -- Appendix D: Calculated Energy Levels and Magnetic Parameters.
520 _aUsing the spin-Hamiltonian formalism the magnetic parameters are introduced through the components of the Lambda-tensor involving only the matrix elements of the angular momentum operator. The energy levels for a variety of spins are generated and the modeling of the magnetization, the magnetic susceptibility and the heat capacity is done. Theoretical formulae necessary in performing the energy level calculations for a multi-term system are prepared with the help of the irreducible tensor operator approach. The goal of the programming lies in the fact that the entire relevant matrix elements (electron repulsion, crystal field, spin-orbit interaction, orbital-Zeeman, and spin-Zeeman operators) are evaluated in the basis set of free-atom terms. The modeling of the zero-field splitting is done at three levels of sophistication. The spin-Hamiltonian formalism offers simple formulae for the magnetic parameters by evaluating the matrix elements of the angular momentum operator in the basis set of the crystal-field terms. The magnetic functions for dn complexes are modeled for a wide range of the crystal-field strengths.
650 0 _aChemistry.
650 0 _aInorganic chemistry.
650 0 _aChemistry, Physical and theoretical.
650 0 _aMagnetism.
650 0 _aMagnetic materials.
650 1 4 _aChemistry.
650 2 4 _aInorganic Chemistry.
650 2 4 _aTheoretical and Computational Chemistry.
650 2 4 _aMagnetism, Magnetic Materials.
700 1 _aMingos, D. M. P.
_eeditor.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9783540260790
830 0 _aStructure and Bonding,
_x0081-5993 ;
_v117
856 4 0 _uhttp://dx.doi.org/10.1007/b136753
912 _aZDB-2-CMS
950 _aChemistry and Materials Science (Springer-11644)
999 _c508413
_d508413