title: Identification of a wagging vibrational mode of water molecules at the water/vapor interface.
abstract: An improved time correlation function description of sum frequency generation (SFG) spectroscopy was applied to theoretically describe the water/vapor interface. The resulting spectra compare favorably in shape and relative magnitude to extant experimental results in the O-H stretching region of water. Further, the SFG spectra show a well-defined intermolecular mode at 875 cm(-1) that has significant intensity. The resonance is due to a wagging mode localized on a single water molecule. It represents a well-defined population of water molecules at the interface that, along with the free O-H modes, represent the dominant interfacial species.
authors.affiliation: Department of Chemistry, University of South Florida, 4202 E. Fowler Ave., SCA400, Tampa, FL 33620-5250, USA.
authors.forename: Angela
authors.initials: A
authors.lastname: Perry
authors.forename: Christine
authors.initials: C
authors.lastname: Neipert
authors.forename: Christina
authors.initials: C
authors.lastname: Ridley
authors.forename: Brian
authors.initials: B
authors.lastname: Space
authors.forename: Preston B
authors.initials: PB
authors.lastname: Moore