AB INITIO INVESTIGATION OF NH$_3$-O$_2$ EXCIPLEX
Date
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
In their recent investigation of fluorescence from poly(amido amine) (PAMAM) dendrimers, Chu and Imae suggested an exciplex composed of tertiary amine and oxygen molecules might be responsible for fluorescence in PAMAM dendrimers. nderline{\textbf{30}}, 89-93 (2009).} In this work, we present an \textit{ab initio} investigation of the electronic structure of a possible ammonia-oxygen exciplex model system using equation-of-motion coupled cluster techniques. Geometry optimization of the triplet ground state produced a weakly bound state with an equilibrium separation of
Description
Author Institution: Department of Chemistry, Purdue University, West Lafayette, IN 47907