caa a22 4500 467919976 CHVBK 20180406152914.0 cr unu---uuuuu 170328e20060401xx s 000 0 eng 10.1007/s00706-005-0454-0 doi (NATIONALLICENCE)springer-10.1007/s00706-005-0454-0 The Role of Binary and Many-center Molecular Interactions in Spin Crossover in the Solid State. Part III. Expressing Many-body Interactions [Elektronische Daten] [Andrei B. Koudriavtsev, Wolfgang Linert] Summary.: The approach of molecular potentials describing the shape of transition curves of spin crossover in the solid state developed earlier has been extended to many-body interactions characterized by the Axilrod-Teller potential. An improved procedure for the minimization of energy developed for this case is presented. Calculations for systems involving Lennard-Jones, electric dipole-dipole, and dispersive Axilrod-Teller triple interactions yield non-zero asymmetries of splittings in expanded/compressed systems alone. The excess energy is unaffected by the Axilrod-Teller potential. Triple interactions of the Axilrod-Teller type thus increase the sensitivity of a transition curve towards compression. Another approach presented employs the deviations of molecules from positions of mechanical equilibrium set up by the known binary potential. In the approximation of small perturbations these deviations are proportional to the gradients of many-center potentials. This allows one to parametrically define non-ideality parameters as functions of gradients of triple potentials of unknown types. Employing regularization bounds an adequate parameterization of experimental transition curve of spin crossover has been achieved in terms of parameters of Lennard-Jones potential and relative deviations of molecules from the position of mechanical equilibrium. Springer-Verlag/Wien, 2006 Keywords. Solid state nationallicence Thermodynamics nationallicence Spin crossover nationallicence Molecular interactions nationallicence Many-body interactions nationallicence Koudriavtsev Andrei B. Analytical Center, D. Mendeleev University of Chemical Technology of Russia, 125047, Moscow, Russia aut Linert Wolfgang Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9/163-AC, 1060, Wien, Austria aut Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/4(2006-04-01), 433-447 0026-9247 137:4<433 2006 137 706 https://doi.org/10.1007/s00706-005-0454-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00706-005-0454-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Koudriavtsev Andrei B. Analytical Center, D. Mendeleev University of Chemical Technology of Russia, 125047, Moscow, Russia aut NATIONALLICENCE 700 1- Linert Wolfgang Institute of Applied Synthetic Chemistry, Vienna University of Technology, Getreidemarkt 9/163-AC, 1060, Wien, Austria aut NATIONALLICENCE 773 0- Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/4(2006-04-01), 433-447 0026-9247 137:4<433 2006 137 706 Metadata rights reserved Springer special CC-BY-NC licence nationallicence SWISSBIB 467919070 BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer