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Madelung energy and theoretical zero-field splittings of (2:1) tetramethyltetraselenafulvalenium hexafluorophosphate ((TMTSF)/sub 2/PF/sub 6/)

Journal Article · · J. Chem. Phys.; (United States)
OSTI ID:6457205

The Madelung energy of the organic superconductor (2:1) tetramethylselenafulvalenium hexafluorophosphate ((TMTSF)/sub 2/PF/sub 6/) is -236.5798 kJ/mol (-237.3152 kJ/mol if the PF/sub 6//sup -/ ion rotates freely). Its theoretical fine-structure splitting parameters are D = 0.014 288 cm/sup -1/ and E = -0.000 557 cm/sup -1/ (nearest-neighbor (TMTSF/sup +/)/sub 2/ dimer).(AIP)

Research Organization:
Department of Chemistry, The University of Mississippi, University, Mississippi 38677
OSTI ID:
6457205
Journal Information:
J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 75:1; ISSN JCPSA
Country of Publication:
United States
Language:
English