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- W1584790021 abstract "This work describes a phenomenological approach formodeling linear and nonlinear infrared spectroscopy of condensedphase chemical systems, focusing on applications to stronglyhydrogen bonded complexes. To overcome the limitations inherent incommon analytical models, I construct full time trajectories forspectroscopic variables, here the vibrational frequencies andtransition dipole moments, and use these as inputs to calculate thesystem response to an applied electric field. This methodidentifies key dynamical variables, treats these stochastically,and then constructs trajectories of spectroscopic variables fromthese stochastic quantities through mappings. The correspondence ofsuch fluctuating coordinates and spectroscopic observables isdemonstrated for a number of simple cases not adequately addressedusing current approximations, including liquid water, stronghydrogen bonds, and proton transfer reactions using ab initiocalculations, model potentials, and molecular dynamics. Dynamicalinformation is bestowed upon these trajectories through either aLangevin-like Brownian oscillator model for the bath, fullmolecular dynamics calculations, or experimentally motivatedempirical formulae. Utilizing the semiclassical approximation forthe linear and nonlinear response functions, these constructedtrajectories give us the ability to numerically calculate nonlinearspectroscopy to examine phenomena previously difficult with othermethods, including non-Gaussian dynamics, correlated occurrences,highly anharmonic potentials, and complex system-bathrelationships." @default.
- W1584790021 created "2016-06-24" @default.
- W1584790021 creator A5002435232 @default.
- W1584790021 date "2012-01-01" @default.
- W1584790021 modified "2023-09-23" @default.
- W1584790021 title "A trajectory-based approach to modeling nonlinear infrared spectra : interrogating strong hydrogen bonds and proton transfer" @default.
- W1584790021 hasPublicationYear "2012" @default.
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