Title:

Theoretical study of electron affinities for selected diatomic molecules

Group publication title:

Optica Applicata

Creator:

Wróblewski, Tomasz ; Hubisz, Krzysztof ; Antonowicz, Józef

Contributor:

Gaj, Miron. Redakcja ; Urbańczyk, Wacław. Redakcja

Subject and Keywords:

optyka ; electron affinity ; DFT methods

Description:

Optica Applicata, Vol. 40, 2010, nr 3, s. 601-608

Abstrakt:

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.

Publisher:

Oficyna Wydawnicza Politechniki Wrocławskiej

Place of publication:

Wrocław

Date:

2010

Resource Type:

artykuł

Source:

<sygn. PWr A3481II> ; click here to follow the link ; click here to follow the link

Language:

eng

Relation:

Optica Applicata ; Optica Applicata, Vol. 40, 2010 ; Optica Applicata, Vol. 40, 2010, nr 3 ; Politechnika Wrocławska. Wydział Podstawowych Problemów Techniki

Rights:

Wszystkie prawa zastrzeżone (Copyright)

Access Rights:

Dla wszystkich w zakresie dozwolonego użytku

Location:

Politechnika Wrocławska