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- W1966459849 abstract "We have studied symmetry breaking in three open-shell systems: CF (D2d and C2v) and CF (D3h) molecular ions. These different Hartree–Fock solutions are employed as starting points to calculate the correlation energy of these ions with perturbative, configuration interaction, and density functional methods. When symmetry-broken or symmetry-adapted wave functions are used, the correlation energy obtained with each method changes the order of stability of CF for a determined symmetry. Density functional methods produce higher correlation energies although they do not alter the order of stability of Hartree–Fock calculations. The behavior of correlation energy with different methods and the characteristics of the symmetry of wave functions are compared. A study of appearance energies for three different channels of the decomposition reaction of ionized carbon tetrafluoride are considered by using different methods with symmetry-broken or symmetry-adapted wave functions to calculate correlation energies. © 1994 John Wiley & Sons, Inc." @default.
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- W1966459849 date "1994-11-05" @default.
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- W1966459849 title "Symmetry breaking and its influence on the correlation energy for CF4+ and CF32+ ions" @default.
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- W1966459849 doi "https://doi.org/10.1002/qua.560520420" @default.
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