Journal ArticleDOI
Photoelectron circular dichroism of the randomly oriented chiral molecules glyceraldehyde and lactic acid
TLDR
In this article, the angular distribution of the photoelectrons created by photoionization of a given enantiomer, even when the target molecules are randomly oriented, was investigated for C3H6O3 structural isomers lactic acid and glyceraldehyde.Abstract:
The differing interaction of left and right circularly polarized light with chiral molecules is shown to lead to different angular distributions of the photoelectrons created by photoionization of a given enantiomer, even when the target molecules are randomly oriented Numerical calculations are presented to demonstrate the magnitude of this effect for the C3H6O3 structural isomers lactic acid and glyceraldehyde, including two different conformations of the latter Circular dichroism in the angular distributions (CDAD) of the valence electrons of these biomolecules is most pronounced close to threshold, but tends to vanish as the electron kinetic energy approaches 20 eV and above CDAD signals are predicted to range, typically, from 10% to 40% and sometimes to more than 60% of the differential cross sectionread more
Citations
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Journal ArticleDOI
Two-dimensional charged particle image inversion using a polar basis function expansion
TL;DR: The pBasex algorithm as mentioned in this paper reconstructs the original Newton sphere of expanding charged particles from its two-dimensional projection by fitting a set of basis functions with a known inverse Abel integral, adapted to the polar symmetry of the photoionization process to optimize the energy and angular resolution.
Journal ArticleDOI
Photoelectron angular distributions.
TL;DR: In this review, which is aimed at experimentalists, simple expressions for photoelectron angular distributions (PADs) in various experimental geometries are given and their applications explained.
Journal ArticleDOI
Detecting chirality in molecules by imaging photoelectron circular dichroism
Maurice H. M. Janssen,Ivan Powis +1 more
TL;DR: The capabilities and the potential of PECD are illustrated with various experimental examples and computational methods that are able to model quantitatively experimental PECD results are introduced, focusing on velocity map coincidence imaging where the momentum distribution of both the electron and the coincident ion is measured.
Journal ArticleDOI
Imaging photoelectron circular dichroism of chiral molecules by femtosecond multiphoton coincidence detection
TL;DR: The electron-ion coincidence technique using multiphoton ionization opens new directions in table-top analytical mass-spectrometric applications of mixtures of chiral molecules.
Journal ArticleDOI
Photoexcitation Circular Dichroism in Chiral Molecules
Samuel Beaulieu,Samuel Beaulieu,Antoine Comby,Dominique Descamps,Baptiste Fabre,Gustavo A. Garcia,Romain Géneaux,Alex G. Harvey,François Légaré,Zdeněk Mašín,Laurent Nahon,Andres F. Ordonez,Stéphane Petit,Bernard Pons,Yann Mairesse,Olga Smirnova,Valérie Blanchet +16 more
TL;DR: In this article, photoexcitation circular dichroism was proposed and demonstrated to be an order of magnitude more sensitive than photoabsorption circular dichromychroism in neutral molecules, taking advantage of the coherent helical motion of bound electrons excited by ultrashort circularly polarized light.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Computational methods for the one-particle green's function
Journal ArticleDOI
Optimization of the Statistical Exchange Parameter α for the Free Atoms H through Nb
TL;DR: In this article, two criteria for determining the exchange parameter $\ensuremath{\alpha}$ which occurs in the local-statistical-exchange approximation, an approximation widely used in energy-band and molecular calculations, are examined.
Book ChapterDOI
Scattered-Wave Theory of the Chemical Bond
TL;DR: In the self-consistent field (SCF)-Xα scattered-wave model that is also a first-principle technique, there is no basis set problem because Schrodinger's equation for an Xα potential is numerically integrated as discussed by the authors.