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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
Abstract
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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- Publication version
- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1140/epjst/e2013-02003-2
- License
- Copyright (2013 EDP Sciences, Springer-Verlag)
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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
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The European Physical Journal-Special Topics
no. 222,
edition 9,
pages 2257 - 2266,
ISSN: 1951-6355 - Language:
- English
- Publication year:
- 2013
- Bibliographic description:
- 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:
- Digital Object Identifier (open in new tab) 10.1140/epjst/e2013-02003-2
- Verified by:
- Gdańsk University of Technology
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