The present study describes the characterization of energy and structure of HBr2+ in its low-lying electronic states, achieved through an extension of a new empirical method (Chem. Phys. Lett.379, 139, 2003) recently introduced to evaluate the interatomic interaction in the HX2+ (X=F,Cl,Br,I) molecular dications. The method is based on identification of the main components of the interaction and their evaluation through some simple correlation formulas. Potential energy curves, given in a simple, natural, and analytical form, made possible the calculations of some important properties, such as double-photoionization energy thresholds, vibrational spacing, average lifetime, and Franck–Condon factors. The predictions, compared with data available in the literature, are of great interest for the analysis and interpretation of some new experimental results.
Low-lying electronic states of HBr2+
BRUNETTI, Brunetto Giovanni;CANDORI, Pietro;FALCINELLI, Stefano;PIRANI, Fernando;VECCHIOCATTIVI, Franco
2004
Abstract
The present study describes the characterization of energy and structure of HBr2+ in its low-lying electronic states, achieved through an extension of a new empirical method (Chem. Phys. Lett.379, 139, 2003) recently introduced to evaluate the interatomic interaction in the HX2+ (X=F,Cl,Br,I) molecular dications. The method is based on identification of the main components of the interaction and their evaluation through some simple correlation formulas. Potential energy curves, given in a simple, natural, and analytical form, made possible the calculations of some important properties, such as double-photoionization energy thresholds, vibrational spacing, average lifetime, and Franck–Condon factors. The predictions, compared with data available in the literature, are of great interest for the analysis and interpretation of some new experimental results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
