Mechanisms of photoexcitation and photoionization in small water clusters.

ABSTRACT: The mechanisms of photoexcitation and photoionization in small water clusters in gas phase, (H₂O) _n ; n = 2-3, are studied using the complete active-space second-order perturbation theory (CASPT2) with the aug-cc-pVDZ basis set. The present study characterizes for the first time the structures and energetics of common transition and intermediate complexes in the photoexcitation and photoionization mechanisms in the lowest singlet-excited state. The ab initio results showed that the photoexcitation of the water monomer by a single photon can directly generate [OH]˙ and [H]˙ in their respective electronic-ground states, and a single photon with approximately the same energy can similarly lead to the photoexcitation and also to the photoionization in

SUBMITTER: Suwannakham P 

PROVIDER: S-EPMC9089274 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature