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Density Functional study on the Circular Dichroism of photoelectron Angular Distribution from chiral derivatives of oxirane

STENER, MAURO
•
FRONZONI, GIOVANNA
•
DI TOMMASO D.
•
DECLEVA, PIETRO
2004
  • journal article

Periodico
THE JOURNAL OF CHEMICAL PHYSICS
Abstract
The linear combination of atomic orbitals B-spline density functional method has been successfully applied to a series of four chiral derivatives of oxirane, to calculate the photoionization dynamical parameters, the circular dichroism in the angular distribution effect, and to identify trends along the series. The computational algorithm has proven numerically stable and computationally competitive. The photoionization cross section, asymmetry, and dichroic parameter profiles relative to valence orbitals have been systematically studied for the states which retain their nature along the series: the identified trends have been ascribed to the different electronic properties of the substituents. A rather unexpected sensitivity of the dichroic parameter to changes in the electronic structure has been found in many instances, making this dynamical property suitable to investigate the electronic structure of chiral compounds. The magnitude of the circular dichroism in the angular distribut
DOI
10.1063/1.1640617
WOS
WOS:000188880900029
Archivio
http://hdl.handle.net/11368/1701233
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-1642285997
http://jcp.aip.org/resource/1/jcpsa6/v120/i7/p3284_s1
Diritti
metadata only access
Soggetti
  • density functional th...

  • circular dichroism

  • oxirane

Scopus© citazioni
67
Data di acquisizione
Jun 14, 2022
Vedi dettagli
Web of Science© citazioni
74
Data di acquisizione
Feb 3, 2024
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