An experimental and theoretical study of core–valence double ionisation of acetaldehyde (ethanal)
Literature Information
Publication Date
2015-11-23
DOI
10.1039/C5CP05758B
Impact Factor
3.676
Authors
O. Vahtras, M. Mucke, P. Linusson, K. Jänkälä, H. Ågren
View Original
Abstract
Core–valence double ionisation spectra of acetaldehyde (ethanal) are presented at photon energies above the carbon and oxygen 1s ionisation edges, measured by a versatile multi-electron coincidence spectroscopy technique. We use this molecule as a testbed for analyzing core–valence spectra by means of quantum chemical calculations of transition energies. These theoretical approaches range from two simple models, one based on orbital energies corrected by core valence interaction and one based on the equivalent core approximation, to a systematic series of quantum chemical electronic structure methods of increasing sophistication. The two simple models are found to provide a fast orbital interpretation of the spectra, in particular in the low energy parts, while the coverage of the full spectrum is best fulfilled by correlated models. CASPT2 is the most sophisticated model applied, but considering precision as well as computational costs, the single and double excitation configuration interaction model seems to provide the best option to analyze core–valence double hole spectra.
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Source Journal
Physical Chemistry Chemical Physics
CiteScore:
5.5
Self-citation Rate:
10.3%
Articles per Year:
3036
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
Recommended Compounds
6-Butyl-2-(2,4-difluorophenyl)-1,3,6,2-dioxazaborocane
CAS Number:
1190988-98-7
Molecular Formula:
C14H20BF2NO2
![4-{[4-(Trifluoromethoxy)benzyl]oxy}benzonitrile structure](https://static.chemtradehub.com/structs/103/1036629-63-6-2172.webp "4-{[4-(Trifluoromethoxy)benzyl]oxy}benzonitrile structure")
4-{[4-(Trifluoromethoxy)benzyl]oxy}benzonitrile
CAS Number:
1036629-63-6
Molecular Formula:
C15H10F3NO2
![(3-{[4-(Aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)[(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]methanone structure](https://static.chemtradehub.com/structs/200/2007885-39-2-affc.webp "(3-{[4-(Aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)[(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]methanone structure")
(3-{[4-(Aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy}phenyl)[(3R,4R)-3-fluoro-4-hydroxy-1-pyrrolidinyl]methanone
CAS Number:
2007885-39-2
Molecular Formula:
C18H17F4N3O3
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