A singular value decomposition based harmonic inversion signal processing scheme is applied to the semiclassical initial value representation (IVR) calculation of molecular vibrational states. Relative to usual IVR procedure of Fourier analysis of a signal made from the Monte Carlo evaluation of the phase space integral in which many trajectories are needed, the new procedure obtains acceptable results with many fewer trajectories. Calculations are carried out for vibrational energy levels of H2O to illustrate the overall procedure.
Description
An application of error reduction and harmonic inversion schemes to the semiclassical calculation of molecular vibrational energy levels: The Journal of Chemical Physics: Vol 120, No 14
%0 Journal Article
%1 kunikeev2004application
%A Kunikeev, Sharif D.
%A Atilgan, Erdinç
%A Taylor, Howard S.
%A Kaledin, Alexey L.
%A Main, Jörg
%B The Journal of Chemical Physics
%D 2004
%I American Institute of Physics
%J J. Chem. Phys.
%K main_itp1
%N 14
%P 6478--6486
%R 10.1063/1.1652523
%T An application of error reduction and harmonic inversion schemes to the semiclassical calculation of molecular vibrational energy levels
%U https://doi.org/10.1063/1.1652523
%V 120
%X A singular value decomposition based harmonic inversion signal processing scheme is applied to the semiclassical initial value representation (IVR) calculation of molecular vibrational states. Relative to usual IVR procedure of Fourier analysis of a signal made from the Monte Carlo evaluation of the phase space integral in which many trajectories are needed, the new procedure obtains acceptable results with many fewer trajectories. Calculations are carried out for vibrational energy levels of H2O to illustrate the overall procedure.
@article{kunikeev2004application,
abstract = {A singular value decomposition based harmonic inversion signal processing scheme is applied to the semiclassical initial value representation (IVR) calculation of molecular vibrational states. Relative to usual IVR procedure of Fourier analysis of a signal made from the Monte Carlo evaluation of the phase space integral in which many trajectories are needed, the new procedure obtains acceptable results with many fewer trajectories. Calculations are carried out for vibrational energy levels of H2O to illustrate the overall procedure.},
added-at = {2018-12-04T23:39:45.000+0100},
author = {Kunikeev, Sharif D. and Atilgan, Erdinç and Taylor, Howard S. and Kaledin, Alexey L. and Main, Jörg},
biburl = {https://puma.ub.uni-stuttgart.de/bibtex/296f4be431721176e021983df9dfbb926/rbardak},
booktitle = {The Journal of Chemical Physics},
comment = {doi: 10.1063/1.1652523},
description = {An application of error reduction and harmonic inversion schemes to the semiclassical calculation of molecular vibrational energy levels: The Journal of Chemical Physics: Vol 120, No 14},
doi = {10.1063/1.1652523},
interhash = {c3ccdf96421a755d8376e01733016cd7},
intrahash = {96f4be431721176e021983df9dfbb926},
issn = {00219606},
journal = {J. Chem. Phys.},
keywords = {main_itp1},
month = mar,
number = 14,
pages = {6478--6486},
publisher = {American Institute of Physics},
timestamp = {2018-12-04T22:39:45.000+0100},
title = {An application of error reduction and harmonic inversion schemes to the semiclassical calculation of molecular vibrational energy levels},
url = {https://doi.org/10.1063/1.1652523},
volume = 120,
year = 2004
}
