ht tp : / / do c . re ro . c h DFT - Based Studies on the Jahn - Teller Effect in 3 d Hexacyanometalates with Orbitally Degenerate Ground States
نویسنده
چکیده
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Acad. Georgi BontcheV Str. Bl.11, 1113 Sofia, Bulgaria, Anorganisch-Chemisches Institut, UniVersität Heidelberg, Im Neuenheimer Feld 270, D-69120 Heidelberg, Germany, Département de Chimie, UniVersité de Fribourg, Ch. du Musée 9, CH-1700 Fribourg, Switzerland, and Département de Chimie Physique, UniVersité de GenèVe, GenèVe, Switzerland
منابع مشابه
DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states.
The topology of the ground-state potential energy surface of M(CN)(6) with orbitally degenerate (2)T(2g) (M = Ti(III) (t(2g)(1)), Fe(III) and Mn(II) (both low-spin t(2g)(5))) and (3)T(1g) ground states (M = V(III) (t(2g)(2)), Mn(III) and Cr(II) (both low-spin t(2g)(4))) has been studied with linear and quadratic Jahn-Teller coupling models in the five-dimensional space of the epsilon(g) and tau...
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