Vertical detachment energy of I2*- . nCO2 clusters (n=1-8): experiment versus theory.
We report vertical detachment energy (VDE) of I(2) (-)nCO(2) clusters (n=1-8) based on first principle calculations with atomic basis functions. Calculated VDE values of these solvated clusters are in excellent agreement with the reported measured values following photoelectron spectroscopy of size selected I(2) (-)nCO(2) clusters. Bulk VDE of iodine dimer radical anion in solvent CO(2) is predicted as 5.29 eV applying a simple model of extrapolation.
Pathak
A K
AK
Radiation and Photochemistry Division, Bhabha Atomic Research Centre, Mumbai 400085, India. dkmaity@barc.gov.in
Mukherjee
T
T
Maity
D K
DK