Application of the mixed time-averaging semiclassical initial value representation method to complex molecular spectra

The Journal of Chemical Physics
Max BuchholzMichele Ceotto

Abstract

The recently introduced mixed time-averaging semiclassical initial value representation of the molecular dynamics method for spectroscopic calculations [M. Buchholz, F. Grossmann, and M. Ceotto, J. Chem. Phys. 144, 094102 (2016)] is applied to systems with up to 61 dimensions, ruled by a condensed phase Caldeira-Leggett model potential. By calculating the ground state as well as the first few excited states of the system Morse oscillator, changes of both the harmonic frequency and the anharmonicity are determined. The method faithfully reproduces blueshift and redshift effects and the importance of the counter term, as previously suggested by other methods. Different from previous methods, the present semiclassical method does not take advantage of the specific form of the potential and it can represent a practical tool that opens the route to direct ab initio semiclassical simulation of condensed phase systems.

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Citations

May 17, 2019·The Journal of Chemical Physics·Marco MicciarelliMichele Ceotto
Jul 17, 2020·The Journal of Chemical Physics·Tomislav Begušić, Jiří Vaníček
Jun 17, 2019·The Journal of Chemical Physics·Fabio GabasMichele Ceotto
Jul 1, 2019·The Journal of Chemical Physics·Riccardo ConteMichele Ceotto
Dec 12, 2019·The Journal of Chemical Physics·Riccardo ConteMichele Ceotto
Mar 17, 2018·The Journal of Chemical Physics·Giovanni Di LibertoMichele Ceotto
Aug 17, 2018·The Journal of Chemical Physics·Marco MicciarelliMichele Ceotto
Nov 15, 2020·The Journal of Chemical Physics·Tomislav Begušić, Jiří Vaníček
May 7, 2020·Journal of Chemical Theory and Computation·Fabio GabasMichele Ceotto
Mar 10, 2021·The Journal of Chemical Physics·Alessandro RognoniMichele Ceotto
May 31, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Marie-Pierre Gaigeot
Feb 1, 2018·The Journal of Physical Chemistry. B·Prashanth Ramesh, Roger F Loring
Oct 28, 2021·Journal of Chemical Theory and Computation·Michele Gandolfi, Michele Ceotto
Feb 4, 2022·The Journal of Physical Chemistry Letters·Fabio GabasMichele Ceotto

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