Ab initio study of the magnetic coupling in Na6Fe2S6

Journal of Physical Chemistry A

Volumn 101, Issue 8, 1997, Pages 1526-1531

  Mödl, Martin ^a,b   Povill, Àngels ^a   Rubio, Jaime ^a   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CALCULATIONS; CHARGE TRANSFER; CHEMICAL BONDS; CORRELATION METHODS; ELECTRONIC STRUCTURE; MAGNETIC COUPLINGS; MATHEMATICAL MODELS; PERTURBATION TECHNIQUES; QUANTUM THEORY; SODIUM COMPOUNDS;

AB INITIO QUANTUM CHEMICAL CALCULATIONS; COMPLETE ACTIVE SPACE CONFIGURATION INTERACTION; CONSTRAINED SPACE ORBITAL VARIATION METHOD; HEISENBERG HAMILTONIAN; MULTIREFERENCE SECOND ORDER MOLLER PLESSET; TERNARY THIOFERRATE CRYSTAL;

CHEMICAL REACTIONS;

EID: 0031078150     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961811l     Document Type: Article

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