Electronically excited states of atoms and molecules in an environment may decay in interatomic processes by transferring excess energy to neighboring species and ionizing them. The correspond- ing interatomic decay width is the most important characteristic of the decay allowing to calculate its efficiency and the final states’ distribution. In this paper we present calculations of interatomic widths by the Fano–Stieltjes method applied to Lanczos pseudospectra, which has been previously shown to provide accurate autoionization widths in atoms and molecules. The use of Lanczos pseu- dospectra allows one to avoid the full diagonalization bottleneck and makes the method applicable to larger systems. We apply the present method to the calculation of interatomic decay widths in NeMg, NeAr and HCN·Mgn , n = 1, 2 clusters. The results are compared with widths obtained an- alytically and by other ab initio methods where available.

Ab initio interatomic decay widths of excited states by applying Stieltjes imaging to Lanczos pseudospectra

TARANTELLI, Francesco;
2011

Abstract

Electronically excited states of atoms and molecules in an environment may decay in interatomic processes by transferring excess energy to neighboring species and ionizing them. The correspond- ing interatomic decay width is the most important characteristic of the decay allowing to calculate its efficiency and the final states’ distribution. In this paper we present calculations of interatomic widths by the Fano–Stieltjes method applied to Lanczos pseudospectra, which has been previously shown to provide accurate autoionization widths in atoms and molecules. The use of Lanczos pseu- dospectra allows one to avoid the full diagonalization bottleneck and makes the method applicable to larger systems. We apply the present method to the calculation of interatomic decay widths in NeMg, NeAr and HCN·Mgn , n = 1, 2 clusters. The results are compared with widths obtained an- alytically and by other ab initio methods where available.
2011
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/11391/353695
Citazioni
  • ???jsp.display-item.citation.pmc??? 3
  • Scopus 35
  • ???jsp.display-item.citation.isi??? 35
social impact