Valence electron momentum spectroscopy of n-butane

Abstract

Articles you may be interested inElectron momentum spectroscopy study of Jahn-Teller effect in cyclopropane J. Chem. Phys. 130, 054302 (2009); 10.1063/1.3068619Study of the molecular structure, ionization spectrum, and electronic wave function of 1,3-butadiene using electron momentum spectroscopy and benchmark Dyson orbital theories An investigation of valence shell orbital momentum profiles of difluoromethane by binary (e,2e) spectroscopyThe valence electronic structure and momentum-space electron density distributions of n-butane have been studied by means of high-resolution (e,2e) electron momentum spectroscopy based on noncoplanar symmetric kinematics. Ionization spectra for the range of binding energies 6 to 32 eV and momenta described by azimuthal angles ϭ0°, 2°, 4°, 6°, 8°, and 10°have been recorded and compared to the results of one-particle Green's function calculations, performed using the third-order algebraic-diagrammatic construction ͓ADC͑3͔͒ approximation and series of basis sets of improving quality. Experimental electron momentum profiles have been determined from a set of 11 measurements and compared to theoretical results. It has been shown that despite the complex structure of the spectral bands and the conformational versatility of n-butane, the experimental electron momentum distributions are accurately described by the momentum-space form of orbital densities obtained from Becke three-parameter Lee-Yang-Parr ͑B3LYP͒ density functional calculations. Significant broadening of the spectral lines and the s-type angular dependence of their intensities above 24 eV have been explained by the breakdown of the one-electron picture of ionization for the 3a g molecular orbital.

Electronic band structure and ensemble effect in monolayers of linear molecules investigated by photoelectron spectroscopy

“…This behavior can be experimentally observed, for example, in a system consisting of a few monolayers of Ag on a Au͑111͒ substrate, where with increasing layer thickness the quantum well states in the Ag layer resemble more and more the volume band structure. [12][13][14] A similar behavior can be found for one-dimensional systems, such as linear molecules, 15,16 e.g., linear alkanes or alkyl chains, which have been investigated with electron momentum spectroscopy 17,18 and ͑angle-resolved͒ photoelectron spectroscopy ͑͑AR͒PES͒, 9,10,15,19 which is in general a suitable technique for determining the occupied electronic band structure of a solid. [20][21][22][23][24] It was found that linear carbon chains consisting of about 17 repeat units resemble very well the intramolecular electronic band structure of polyethylene.…”

Structure Matters: Correlating temperature dependent electrical transport through alkyl monolayers with vibrational and photoelectron spectroscopies

“…4) indicates the appearance of the zigzag periodic structure with less structural defects, such as gauche ones and reduced electron-phonon coupling, at least along the alkyl chains, which is consistent with the results given above. The considerable disorder and motional freedom upon heating are expected to scatter transmitted charges, and adversely affect the 1D electronic band structure along the alkyl-chain axis, 48,91,92 a structure that facilitates transport.…”

Assessment of Quantum Mechanical Models Based on Resolved Orbital Momentum Distributions of n-Butane in the Outer Valence Shell

“…Furthermore, as the energy resolution of high-resolution EMS spectrometer available is 0.52 eV, 19 the chemically most important outer valence orbital energies of n-butane could not be fully resolved by the experiment. 5 The present study therefore provides fully resolved orbital MDs for the outer valence MOs of n-butane in the region of 11-16 eV, to explore information beyond the reach of the experiment.…”