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The calculation of the zero field splitting parameters in carbenes
Author(s) -
Harrison James F.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560050833
Subject(s) - zero (linguistics) , dipole , spin (aerodynamics) , ab initio , electron , character (mathematics) , field (mathematics) , plane (geometry) , state (computer science) , zero field splitting , physics , electronic correlation , atomic physics , function (biology) , condensed matter physics , chemistry , quantum mechanics , spin polarization , mathematics , geometry , thermodynamics , philosophy , linguistics , algorithm , pure mathematics , evolutionary biology , biology
Using ab initio methods, we have studied as a function of angle the spin dipole‐spin dipole contribution to the zero field splitting parameters D and E for the 3 B 1 state of CH 2 and CF 2 and the 3 A ” state of HCF. We find the decrease in D upon going from CH 2 to CHF to be 0.026 cm −1 while going from CHF to CF 2 we obtain 0.023 cm −1 . In addition we find a good correlation between E and the number of S electrons in the in‐plane (σ) density and a reasonable correlation between | E |/ D and the per cent S character in this same density.