Madelung energy and theoretical zero-field splittings of (2:1) tetramethyltetraselenafulvalenium hexafluorophosphate [(TMTSF)2PF6]
- 1 July 1981
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 75 (1), 482-484
- https://doi.org/10.1063/1.441842
Abstract
The Madelung energy of the organic superconductor (2:1) tetramethylselenafulvalenium hexafluorophosphate [(TMTSF)2PF6] is −236.5798 kJ/mol (−237.3152 kJ/mol if the PF6− ion rotates freely). Its theoretical fine‐structure splitting parameters are D = 0.014 288 cm−1 and E = −0.000 557 cm−1 [nearest‐neighbor (TMTSF+)2 dimer].(AIP)Keywords
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