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Abstrakty
Ab initio Hartree–Fock (HF) methods and different hybrid density functional theories (DFT), i.e., LSDA, BPV86, B3LYP, B3PV91, MPW1PW91, PBEPBE, PBE1PBE, HCTH, THCTH and TPSSTPSS, have been used to evaluate electron affinities (EAs) for selected diatomic molecules. Computations have also been made at the high level ab initio quadratic complete basis set (CBS-Q) method. The results show that HF calculations underestimate and DFT overestimate EA’s values in comparison to experimental data. We obtain the best agreement with experimental values of EA’s in DFT calculations with PBE1PBE, TPSSTPSS, THCTH and PBE1PBE functionals for OH, NaBr, LiBr and F2 molecules, respectively.
Słowa kluczowe
Czasopismo
Rocznik
Tom
Strony
601--608
Opis fizyczny
Bibliogr. 32 poz.
Twórcy
autor
autor
autor
- Institute of Physics, Pomeranian University, Arciszewskiego 22, 76-200 Słupsk, Poland
Bibliografia
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- [32] NIST Chemistry WebBook, NIST Standard Reference Database Number 69, 2008, National Institute of Standards and Technology, Gaithersburg, MD 20899; http://webbook.nist.gov/chemistry
Typ dokumentu
Bibliografia
Identyfikator YADDA
bwmeta1.element.baztech-article-BPW7-0014-0007