Journal ArticleDOI
Valence Ionization Energies of Hydrocarbons
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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The cage fragmentation of doubly ionized norbornane: A Born-Oppenheimer molecular dynamics study
TL;DR: In this paper, Born-Oppenheimer molecular dynamics calculations performed on the singlet dication of norbornane, starting from the neutral ground state geometry, are discussed and an analysis by means of natural bond orders and Wiberg bond indices has been performed.
Journal ArticleDOI
Nature of the highest occupied molecular orbitals of trans‐ and cis‐bicyclo[4.1.0]hept‐3‐enes
TL;DR: In this paper, the photo-electron spectra of trans-bicyclo[4.0]hept-3-ene and three derivatives, 4-7, were measured.
Journal ArticleDOI
Quantum chemical investigations of photoactive supermolecules and supermolecules, their self assembly and design of molecular devices
A. Tamulis,L. Bazhan +1 more
TL;DR: In this paper, the quantum chemical calculations of the photodonor molecules: carbazole (Cz), dimetilphenylenediamine (DMePhDA), paraphenildiamine and PPhDA were performed in the framework of the MNDO method.
Journal ArticleDOI
Chemical behavior of 5-vinyl-2-norbornene, 5-ethylidene-2-norbornene, and related compounds as a key to understanding specifics of radiation-chemical processes: 3. The structure of 5-vinyl-2-norbornene and 2-vinylnorbornane radical cations
TL;DR: In this paper, a general scheme of VNB transformations with allowance for the intermediate formation of the cyclic and distonic forms of the VNB radical cations is proposed, and the structures of the radical cation distonic form and VNB homopolymer are identical.
Journal ArticleDOI
The threshold photoelectron spectrum of cyanovinylacetylene leads to an upward revision of the ionization energy
TL;DR: In this paper, threshold photoelectron spectroscopy was used to determine the ionization energy of 3-bromopyridine and 3-pyridyl + ) for both stereoisomers (trans and cis) to predict very similar IEs and spectra.
References
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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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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.
Journal ArticleDOI
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.