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Are Water Simulation Models Consistent with Steady-state and Ultrafast Vibrational Spectroscopy Experiments? by J.R. Schmidt; S.T. Roberts; J.J. Loparo; A. Tokmakoff; M.D. Fayer; J.L. Skinner is a Physics and Astronomy article available to read on EtoBox.

What is Are Water Simulation Models Consistent with Steady-state and Ultrafast Vibrational Spectroscopy Experiments? about?

Vibrational spectroscopy can provide important information about structure and dynamics in liquids. In the case of liquid water, this is particularly true for isotopically dilute HOD/D 2 O and HOD/H 2 O systems. Infrared and Raman line shapes for these systems were measured some time ago. Very recently, ultrafast three-pulse vibrational echo experiments have been performed on these systems, which provide new, exciting, and important dynamical benchmarks for liquid water. There has been tremendous theoretical effort expended on the development of classical simulation models for liquid water. These models have been parameterized from experimental structural and thermodynamic measurements. The goal of this paper is to determine if representative simulation models are consistent with steady-state, and especially with these new ultrafast, experiments. Such a comparison provides information about the accuracy of the dynamics of these simulation models. We perform this comparison using theoretical methods developed in previous papers, and calculate the experimental observables directly, without making the Condon and cumulant approximations, and taking into account molecular rotation, vibr

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Author

J.R. Schmidt; S.T. Roberts; J.J. Loparo; A. Tokmakoff; M.D. Fayer; J.L. Skinner

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0301-0104)

Published

2007

Language

EN

Field

Physics and Astronomy (Physical Sciences)