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Journal of Physical Chemistry A

Volumn 111, Issue 37, 2007, Pages 9145-9163

DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states

(4) Atanasov, Mihial a,b,c Comba, Peter b Daul, Claude A c Hauser, Andreas d

a INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY (Bulgaria)

b UNIVERSITY OF HEIDELBERG (Germany)

c UNIVERSITY OF FRIBOURG (Switzerland)

d UNIVERSITY OF GENEVA (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; DISCRETE FOURIER TRANSFORMS; GROUND STATE; MOLECULAR MODELING; MOLECULAR VIBRATIONS; POTENTIAL ENERGY SURFACES;

GROUND-STATE ELECTRONIC CONFIGURATIONS; HEXACYANOMETALATES; JAHN-TELLER EFFECT; SLATER DETERMINANTS;

MOLECULAR ORBITALS;

EID: 34948815167 PISSN: 10895639 EISSN: None Source Type: Journal
DOI: 10.1021/jp0731912 Document Type: Article

Times cited : (48)

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