Journal ArticleDOI
Valence Ionization Energies of Hydrocarbons
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TLDR
In this paper, the experimental valence ionisation energies of 143 hydrocarbons, CnHm, have been determined from their He (IIα) (40.80 eV) and He (Iα)(21.22 eV)-excited photoelectron spectra.Abstract:
Experimental valence ionisation energies of 143 hydrocarbons, CnHm, have been determined from their He (IIα) (40.80 eV) and He (Iα) (21.22 eV) excited photoelectron spectra. Ionization energies, usually up to 26 eV are given in tabular form for 108 hydrocarbons with n≤6, together with their (tentative) assignment. The ionization energies up to approximately 25 eV, of 35 selected hydrocarbons with 7≤n≤10, are presented by means of their He (IIα) photoelectron spectra.read more
Citations
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Electron-propagator calculations on the photoelectron spectrum of ethylene
TL;DR: In this paper, a sequence of correlation-consistent basis sets is used to calculate the vertical ionization energies of ethylene with a series of correlation consistent basis sets and two methods are employed: the nondiagonal, renormalized, second-order (NR2) approximation and the third-order, algebraic, diagrammatic construction.
Journal ArticleDOI
Electronic and cationic states of 2-methylpropene (isobutene) studied by VUV absorption, scattered electron spectroscopy and AB initio multireference configuration interaction calculations
TL;DR: In this article, an ab initio multi-reference configuration interaction calculation of 2-methylpropene (isobutene) has been performed using multiresolution configuration interaction calculations and the results show that the Rydberg R(π3s) state has a positive electron affinity.
Journal ArticleDOI
Definitive confirmation for through-space bond dominance in the outermost π-orbitals of norbornadiene
Heather Mackenzie-Ross,Michael J. Brunger,Feng Wang,William Adcock,Neil A. Trout,Ian E. McCarthy,David A. Winkler +6 more
TL;DR: In this paper, the dominance of the through-space interaction between the two outermost π-orbitals of norbornadiene has been established from comparison of measured and calculated momentum distributions.
Journal ArticleDOI
Reaction Rate and Isomer-Specific Product Branching Ratios of C2H + C4H8: 1-Butene, cis-2-Butene, trans-2-Butene, and Isobutene at 79 K
TL;DR: Bimolecular rate constants for 1-butene and isobutene compare well to values measured previously at 103 K using C2H chemiluminescence and indicate that these reactions preferentially proceed via CH3 or C2h3 elimination rather than H-atom elimination.
Journal ArticleDOI
Experimental and kinetic modeling study on 1,3-cyclopentadiene oxidation and pyrolysis
TL;DR: In this paper, a detailed kinetic model with 245 species and 1638 reactions was constructed based on the theoretical calculation and reported models in literature and validated with the new JSR oxidation data in this work.
References
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Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms
TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.
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Core-electron relaxation energies and valence-band formation of linear alkanes studied in the gas phase by means of electron spectroscopy
J.J. Pireaux,Svante Svensson,E. Basilier,P.-A. Malmqvist,Ulrik Gelius,R. Caudano,Kai Siegbahn +6 more
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High resolution molecular photoelectron spectroscopy. III. Acetylenes and aza-acetylenes
C. Baker,D. W. Turner +1 more
TL;DR: In this paper, the spectra of the 584 A (21·22 eV) photoelectron were reported for the following linear unsaturated molecules: acetylene, dideutero-acetylene, hydrogen cyanide, deuterium cyanide and diacetylene.
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Ultra-violet photoelectron data on the complete valence shells of molecules recorded using filtered 30.4 nm radiation
TL;DR: In this paper, it was shown that in many molecules the summed binding energies of the molecular orbitals built from 2s atomic orbitals may be divided up into atomic contributions which agree in magnitude with those obtained for the same atoms in other molecules.
Journal ArticleDOI
High Resolution Molecular Photoelectron Spectroscopy. I. Fine Structure in the Spectra of Hydrogen and Oxygen
TL;DR: In this paper, a photo-electron spectrometer is described which uses focusing deflexion in a radial electrostatic field for energy analysis, and an over-all limit of about 0.002 eV is deduced as the smallest attainable line width in ordinary circumstances.