Rotational strengths of the core electron excitations of the chiral molecule propylene oxide are calculated using the random phase approximation (RPA). As expected, the predicted values are small but still in the realm of experimental detectability, having dissymmetry factors g of the order of 10(-3). The quality of RPA calculations for core excitations using the 6-31 Gpol basis set is assessed via the comparison of calculated excitation energies and oscillator strengths with experimental and theoretical results for reference molecules.

Random-phase-approximation Calculations of K-edge Rotational Strengths of Chiral Molecules - Propylene-oxide

ZANASI, Riccardo;
1994-01-01

Abstract

Rotational strengths of the core electron excitations of the chiral molecule propylene oxide are calculated using the random phase approximation (RPA). As expected, the predicted values are small but still in the realm of experimental detectability, having dissymmetry factors g of the order of 10(-3). The quality of RPA calculations for core excitations using the 6-31 Gpol basis set is assessed via the comparison of calculated excitation energies and oscillator strengths with experimental and theoretical results for reference molecules.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11386/3133122
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 30
  • ???jsp.display-item.citation.isi??? 24
social impact