High-resolution electron momentum spectroscopy of molecules

Brunger, M. J.; Adcock, William

doi:10.1039/b100700i

Cited by 6 publications

(2 citation statements)

References 105 publications

(231 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Consequently, using this code for coplanar asymmetric conditions provided only qualitative information about the shape of the distributions and did not allow a truthful description of the relative intensities for the different orbitals. Although Nixon et al [38] used the sophisticated B3LYP/TZVP basis set [42][43][44] which was proven to give very accurate molecular wave functions [45], figure 1 shows that even with the simple 6-31G basis set the good quality of the molecular wave functions is still upheld and good agreement is found between our theoretical TDCSs (solid and dashed curves) and the experimental data of Nixon et al [38].…”

Section: Resultsmentioning

confidence: 51%

Triple differential cross sections for the ionization of formic acid by electron impact

Mouawad

Hervieux

Cappello

et al. 2017

J. Phys. B: At. Mol. Opt. Phys.

View full text Add to dashboard Cite

Theoretical triple differential cross sections for the simple ionization of the two outermost valence orbitals of formic acid monomer are given in this work. The first Born approximation is used to describe the collision dynamics with one Coulomb wave function for the ejected electron. Single-center molecular wave functions are generated using the Gaussian 09 program. The cross sections are calculated for an average molecular orientation with the proper average method. The results show that the proposed framework provides better agreement with experimental data than the previously used orientation averaged molecular orbital approximation. Consequently, this work shows the importance of performing the orientation averaging on the cross sections and not on the molecular wave functions. It also provides a methodology that reduces the complexity of calculations while maintaining a good quality of the results.

show abstract

Section: Resultsmentioning

confidence: 51%

Triple differential cross sections for the ionization of formic acid by electron impact

Mouawad

Hervieux

Cappello

et al. 2017

J. Phys. B: At. Mol. Opt. Phys.

View full text Add to dashboard Cite

show abstract

“…Namely, they are both similar in that they possess a pair of s-electrons outside a core. It is well known from electron momentum spectroscopy 33 that the initial state configuration plays an important role in describing the Mg 3s momentum distribution. 34 Specifically, the 3s orbital is in fact not a pure ''s-type'' so that an s/p admixture is required to correctly reproduce the measured 3s momentum distribution.…”

Section: -9mentioning

confidence: 99%

A Relativistic Complex Optical Potential Calculation for Electron–Beryllium Scattering: Recommended Cross Sections

McEachran

Blanco

García

et al. 2018

Journal of Physical and Chemical Reference Data

View full text Add to dashboard Cite

We report results from the application of the relativistic complex optical potential (ROP) method to electron–beryllium scattering. The energy range of this study was 0–5000 eV, with the results for the integral elastic cross sections, momentum transfer cross sections, summed discrete electronic-state excitation integral cross sections, and total ionisation cross sections (TICSs) being reported. However we will largely focus our discussion here on the TICS, due to its importance in simulating the plasma action on beryllium (Be) in the international thermonuclear reactor. The current level of agreement between the various theoretical approaches to calculating the TICS is well summarised in the work of Maihom et al. [Eur. Phys. J. D 67, 2 (2013)] and Blanco et al. [Plasma Sources Sci. Technol. 26, 085004 (2017)], with the level of accord between them being quite marginal. As a consequence, we revisit this problem with improved scattering potentials over those employed in the work of Blanco et al. In addition, we present results from an application of the binary-encounter-Bethe theory for the electron–Be TICS. We find a quite significant improvement in the level of agreement between the TICS from our new ROP calculation and the earlier B-spline R-matrix and convergent close coupling results [O. Zatsarinny et al., J. Phys. B: At., Mol. Opt. Phys. 49, 235701 (2016)], compared to that reported in the work of Blanco et al. As a result of this improved level of accord, we propose here a recommended TICS for e+Be scattering, as well as for the elastic integral and summed electronic-state excitation cross sections, which also incorporates uncertainty estimates for their validity.

show abstract

ChemInform Abstract: High‐Resolution Electron Momentum Spectroscopy of Molecules

Brunger

Adcock

2002

ChemInform

View full text Add to dashboard Cite

show abstract

High-resolution electron momentum spectroscopy of molecules

Cited by 6 publications

References 105 publications

Triple differential cross sections for the ionization of formic acid by electron impact

Triple differential cross sections for the ionization of formic acid by electron impact

A Relativistic Complex Optical Potential Calculation for Electron–Beryllium Scattering: Recommended Cross Sections

ChemInform Abstract: High‐Resolution Electron Momentum Spectroscopy of Molecules

Contact Info

Product

Resources

About