Using Diffusion Monte Carlo in the fixed node approximation (FN-DMC) we have computed the electronic energy curves for some low lying doublet and quartet adiabatic states of NO. By starting with compact trial wave functions, we obtained accurate results in a wide range of internuclear distances. We have also been able to compute some spectroscopic properties and to interpret UV and visible absorption and emission spectra of NO in the gas phase by computing the Franck-Condon factors in the Born-Oppenheimer approximation. The comparison with available theoretical and experimental data is good.

Low-lying Adiabatic Electronic States of NO: a QMC Study

AMOVILLI, CLAUDIO
2013-01-01

Abstract

Using Diffusion Monte Carlo in the fixed node approximation (FN-DMC) we have computed the electronic energy curves for some low lying doublet and quartet adiabatic states of NO. By starting with compact trial wave functions, we obtained accurate results in a wide range of internuclear distances. We have also been able to compute some spectroscopic properties and to interpret UV and visible absorption and emission spectra of NO in the gas phase by computing the Franck-Condon factors in the Born-Oppenheimer approximation. The comparison with available theoretical and experimental data is good.
2013
Luigi, Giannelli; Amovilli, Claudio
File in questo prodotto:
File Dimensione Formato  
cca2302.pdf

accesso aperto

Tipologia: Versione finale editoriale
Licenza: Creative commons
Dimensione 1.91 MB
Formato Adobe PDF
1.91 MB Adobe PDF Visualizza/Apri

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/11568/344467
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
social impact