The state of I2: Analysis by quantum simulations of bound-free D → X fluorescence

Abstract

The McLennan bands of I2 represent the highly structured diffuse emission from high ν′ levels of the ion-pair D state to the vibrational continuum of the ground state. A variety of existing data are analyzed together with quantum simulations of D → X spectra to yield an improved description of the D state, including an estimate of the internuclear distance, Re = 3.576 ± 0.015 Å, and a determination (within 1 unit) of the vibrational numbering of ν′ levels accessed in D ← X absorption at room temperature.