Assessment of Gaussian-weighted angular resolution functions in the comparison of quantum-mechanically calculated electron momentum distributions with experiment

Duffy, Patrick; Cassida, Mark E.; Brion, C.E.; Chong, Delano P.

doi:10.1016/0301-0104(92)87062-e

Cited by 141 publications

(43 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…4 shows the experimental momentum distributions for the outer valence orbitals of H 2 O compared with the results of our theoretical calculations. In the present work, the theoretical spherically averaged momentum distributions have been convoluted with the experimental momentum resolution using Monte Carlo methods [82]. The CI theoretical curves are taken from Ref.…”

Section: Electron Binding Energy Spectramentioning

confidence: 99%

High resolution electron momentum spectroscopy of the valence orbitals of water

et al. 2008

View full text Add to dashboard Cite

Section: Electron Binding Energy Spectramentioning

confidence: 99%

High resolution electron momentum spectroscopy of the valence orbitals of water

et al. 2008

View full text Add to dashboard Cite

“…The centers and widths of those Gaussian functions were first determined through the high-resolution PES [14], and then adjusted for compensating the asymmetries in the shape of Franck-Condon envelopes. Theoretical momentum profiles have been convolved with the experiment momentum resolution at E 0 = 1500 eV using the Monte Carlo method [23]. Since the experimental intensity is at a relative scale, a normalization procedure is needed for comparing the experimental momentum distributions (MD) with the theoretical counterparts.…”

Section: Resultsmentioning

confidence: 99%

An electron momentum spectroscopic study of naphthalene in gas phase

Le-Lei

Liu

Ning

et al. 2011

Sci. China Phys. Mech. Astron.

View full text Add to dashboard Cite

We report the experimental and theoretical investigation of the complete valence shell binding energy spectra and momentum profiles of naphthalene (C 10 H 8 ), using our high resolution electron momentum spectrometer, at impact energies of 1500 eV and 600 eV. The observed momentum profiles were compared with the Hartree-Fock (HF) and density functional theory (DFT) calculations, and the binding energy spectrum was compared with the Outer valence Green's function (OVGF) calculations. The impact energy dependent discrepancy between observed momentum distributions and calculations under the plane wave impulse approximation was ascribed to the distorted wave effects. naphthalene, EMS, distorted wave effects PACS: 34.80.Gs, 31.15.aj

show abstract

“…In line with the study by Liu et al [45], and employed (e, 2e) spectrometer therein, resolution folding of the computed momentum distributions was made using a Monte Carlo simulation procedure [85,86], considering angular resolutions of 0.53°and 0.84°o n azimuthal and polar angles, respectively. For the sake of consistency with the EMS experiments by Rolke et al [44], the following parameters have been retained for the simulation of the outermost (e, 2e) momentum profiles of Mo(CO) 6 and Cr(CO) 6 : E 0 = 1,200 eV, Dh = 0.60°, and D/ = 1.20°.…”

Section: Methodsmentioning

confidence: 99%

Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics

2012

View full text Add to dashboard Cite

The main purpose of this work is to reinvestigate the influence of nuclear dynamics in the electronic ground state of group 6 metal hexacarbonyl compounds [W(CO) 6 , Cr(CO) 6 , Mo(CO) 6 ] on electron momentum density profiles obtained from experimental orbital reconstructions employing Electron Momentum Spectroscopy. We call into question the view (Liu et al. in Chem Phys Lett 497:229, 2010) that thermally induced nuclear displacements associated with the first three triply degenerate 1T 2g , 1T 1u , and 1T 2u vibrational eigenmodes can be large enough at or near room temperature (298-310 K) to explain on their own the unexpectedly large electron densities inferred for the frontier orbitals of these compounds at low momenta. In this purpose, we resort to an analysis of populations over these three vibrational eigenmodes, according to a description of vibrational excitations employing MaxwellBoltzmann statistical thermodynamics. Comparison is made with Born-Oppenheimer Molecular Dynamical (BOMD) simulations over the potential energy surface associated with the electronic ground state. The role of nuclear dynamics in the final ionized state, in the form of Jahn-Teller distortions, is also tentatively investigated.

show abstract

Assessment of Gaussian-weighted angular resolution functions in the comparison of quantum-mechanically calculated electron momentum distributions with experiment

Cited by 141 publications

References 27 publications

High resolution electron momentum spectroscopy of the valence orbitals of water

High resolution electron momentum spectroscopy of the valence orbitals of water

An electron momentum spectroscopic study of naphthalene in gas phase

Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics

Contact Info

Product

Resources

About