ISSN:
1432-2234
Keywords:
Ozone
;
Electron affinity
;
CAS
;
SCF
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Summary Multiconfigurational electron correlation methods have been analyzed in order to theoretically compute the electron affinity (EA) of ozone. The near-degeneracy correlation effects, which are so important in O3 and O 3 − , have been described using complete active space (CAS) SCF wave functions. Remaining dynamic correlation effects are computed using second-order perturbation theory (the CASPT2 method). The best calculated adiabatic value (including zero-point energy corrections), 2.19 eV, is about 0.09 eV larger than the experimental value. Comparative studies using size-consistent coupled pair functional approaches (CPF and ACPF) have also been performed. The harmonic frequencies in O 3 − have been determined to be: ω1=992, ω2=572, and ω3=879 cm−1, which gives a zero-point energy of 0.151 eV.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01113945
Permalink
