Theoretical study of electron affinities for selected diatomic molecules

• Autorzy: Wróblewski T. , Hubisz K. , Antonowicz J.
• Języki publikacji: EN

Abstrakty

EN

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

EN

electron affinity; DFT methods

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Optica Applicata
• Rocznik: 2010
• Tom: Vol. 40, nr 3
• Strony: 601--608
• Opis fizyczny: Bibliogr. 32 poz.

Twórcy

autor

Wróblewski T.

autor

Hubisz K.

autor

Antonowicz J.

• Institute of Physics, Pomeranian University, Arciszewskiego 22, 76-200 Słupsk, Poland

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