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Calculation of Vertical Ionization Potentials of Oxygen Difluoride, Difluoramine, and Difluoromethane by Local Density Approximation
Author(s) -
Chong Delano P.
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200078
Subject(s) - chemistry , difluoromethane , ionization , atomic physics , electron , ionization energy , computation , ion , thermodynamics , quantum mechanics , physics , refrigerant , organic chemistry , algorithm , computer science , gas compressor
The vertical ionization potentials of OF 2 , HNF 2 , and CH 2 F 2 were computed by the deMon density functional program. The results are compared with earlier calculations and with experiment. The average absolute deviation of the 21 computed ionization potentials of the outer valence electrons from experiment is 0.44 eV, which compares well with 0.37 eV for frozen‐orbital configuration‐interaction calculations. Although this performance is not as good as perturbation corrections to Koopmans' theorem, the computation requirements are much less demanding.