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Theoretical Search for Anions Possessing Large Electron Binding Energies
Author(s) -
Sobczyk Monika,
Sawicka Agnieszka,
Skurski Piotr
Publication year - 2003
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200300180
Subject(s) - chemistry , binding energy , electron , electron affinity (data page) , atomic physics , ion , crystallography , analytical chemistry (journal) , molecule , physics , organic chemistry , quantum mechanics , chromatography
The vertical electron detachment energies (VDE) of several anions were calculated at the OVGF level with 6‐311++G(d) basis sets. The negatively charged species studied were chosen based on the observation that the largest electron binding energies for such systems are expected to be found for the anions whose neutral parents are polynuclear superhalogens. The largest vertical electron binding energy of 12.63 eV was found for Ta 3 F 16 − , and this is the largest excess electron binding energy of a molecular system reported in the literature thus far. Moreover, the VDEs of 12.63 and 12.20 eV calculated for Ta 3 F 16 − and As 3 F 16 − , respectively, exceed the upper limit for the excess electron binding energy (thought to be 12 eV). Several other anions were also found [at the OVGF/6‐311++G(d) level] to possess very large VDEs (i.e. Al 2 Br 7 − : 7.08 eV, Al 2 Cl 7 − : 7.75 eV, Al 2 F 7 − : 11.16 eV, P 2 F 11 − : 10.95 eV, V 2 F 11 − : 10.98 eV, As 2 F 11 − : 11.43 eV, and Ta 2 F 11 − : 11.84 eV). (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)