Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation - Publikacja - MOST Wiedzy

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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation

Abstrakt

The first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles excitations (CCSD) as well as singles, doubles and perturbative triples excitations (CCSD(T)). Then, these ab initio results are assessed with respect to experimental values. Additionally, the ionization energies are also calculated with the computationally attractive density functional theory (DFT). In this case the accuracy of several exchange-correlation functionals is evaluated by comparison with the ab initio and experimental results. In a next step, the vibrational structure of the photoelectron spectrum is simulated at the HF, MP2 and DFT levels via the calculation of the Franck-Condon factors. These simulations are compared to the experimental photoelectron spectrum and allow an accurate reproduction of the vibrational progression

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Kategoria:
Publikacja w czasopiśmie
Typ:
artykuł w czasopiśmie wyróżnionym w JCR
Opublikowano w:
The European Physical Journal-Special Topics nr 222, wydanie 9, strony 2257 - 2266,
ISSN: 1951-6355
Język:
angielski
Rok wydania:
2013
Opis bibliograficzny:
Łabuda M., Guthmuller J.: Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation// The European Physical Journal-Special Topics. -Vol. 222, iss. 9 (2013), s.2257-2266
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.1140/epjst/e2013-02003-2
Weryfikacja:
Politechnika Gdańska

wyświetlono 75 razy

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