title: Spectroscopic characterization of the ethyl radical-water complex.
abstract: An ab initio investigation has been employed to determine the structural and spectroscopic parameters, such as rotational constants, vibrational frequencies, vertical excitation energies, and the stability of the ethyl-water complex. The ethyl-water complex has a binding energy of 1.15 kcal⋅mol-1. The interaction takes place between the hydrogen of water and the unpaired electron of the radical. This interaction is found to produce a red shift in the OH stretching bands of water of ca. 84 cm-1, and a shift of all UV absorption bands to higher energies.
authors: Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47907-1393, USA.
authors: Chen
authors: C
authors: Lin
authors: Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47907-1393, USA.
authors: Brian A
authors: BA
authors: Finney
authors: Chemical Science Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-1070, USA.
authors: Allan H
authors: AH
authors: Laufer
authors: College of Arts and Sciences, University of Nebraska-Lincoln, 1223 Oldfather Hall, Lincoln, Nebraska 68588-0312, USA.
authors: Josep M
authors: JM
authors: Anglada
authors: Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47907-1393, USA.
authors: Joseph S
authors: JS
authors: Francisco