Density functional investigation on the electron affinity of the CF n Cl m series, n + m =3 and 4
1993; American Institute of Physics; Volume: 98; Issue: 9 Linguagem: Inglês
10.1063/1.464750
ISSN1520-9032
Autores Tópico(s)Atmospheric Ozone and Climate
ResumoThe results of calculations on the electronic and geometrical structure of the CFnClm and CFnClm− series, n+m=3 and 4, are used for estimating the vertical (EAvert) and adiabatic (EAad) electron affinities of the neutral species and fragmentation energies of the upper decay channels. The calculations were carried out within a local spin density approximation supplemented with a nonlocal gradient correction to the exchange. All the anions considered are found to be stable toward the loss of an extra electron and dissociation, except for CF4− which possesses the negative EAad. All the neutral fluorochloromethanes are shown to have the negative EAvert, whereas the EAvert of CF3 and CFCl2 is positive and that of CF2Cl and CCl3 is close to zero. The EAad value of the CFkCl3−k radicals is found to be closely related to the presence of a CF2 or CCl2 fragment inside a given radical.
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