title: Wavelet Transforms for Determining Time-Dependent Vibrational Frequencies.
abstract: Fourier transforms of autocorrelation functions are typically used to calculate spectra and transport properties, but they require oscillations periodic in time (a stationary time series). The time-scale relation revealed by a wavelet transform (WT), on the other hand, gives a relation between time and pseudo-frequency that is used here to calculate vibrational frequencies for HONO and to detect the molecule's trans-cis conformational change in ab initio molecular dynamics simulations. Thus, the WT shows potential for giving new insights into nonstationary time series frequently encountered in chemistry and physics.
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, 620 Parrington Oval, Room 208, Norman, Oklahoma 73019.
authors.forename: Asif
authors.initials: A
authors.lastname: Rahaman
authors.affiliation: Department of Chemistry and Biochemistry, University of Oklahoma, 620 Parrington Oval, Room 208, Norman, Oklahoma 73019.
authors.forename: Ralph A
authors.initials: RA
authors.lastname: Wheeler