Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

The Journal of Chemical Physics
Jian Liu, Zhijun Zhang

Abstract

Path integral Liouville dynamics (PILD) is applied to vibrational dynamics of several simple but representative realistic molecular systems (OH, water, ammonia, and methane). The dipole-derivative autocorrelation function is employed to obtain the infrared spectrum as a function of temperature and isotopic substitution. Comparison to the exact vibrational frequency shows that PILD produces a reasonably accurate peak position with a relatively small full width at half maximum. PILD offers a potentially useful trajectory-based quantum dynamics approach to compute vibrational spectra of molecular systems.

References

Aug 12, 2004·The Journal of Chemical Physics·Ian R Craig, David E Manolopoulos
Mar 9, 2005·Proceedings of the National Academy of Sciences of the United States of America·Akira Nakayama, Nancy Makri
Apr 30, 2005·Proceedings of the National Academy of Sciences of the United States of America·Jens Aage PoulsenPeter J Rossky
May 28, 2005·The Journal of Chemical Physics·Thomas F Miller, David E Manolopoulos
Oct 15, 2005·The Journal of Chemical Physics·Sergei N YurchenkoWalter Thiel
May 6, 2006·The Journal of Chemical Physics·Tyler D HoneGregory A Voth
Oct 4, 2006·The Journal of Chemical Physics·Bastiaan J Braams, David E Manolopoulos
Oct 13, 2006·The Journal of Chemical Physics·William H Miller
Aug 7, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Giovanni Bussi, Michele Parrinello
Dec 3, 2008·The Journal of Chemical Physics·Scott HabershonDavid E Manolopoulos
Apr 24, 2009·The Journal of Physical Chemistry. B·Francesco Paesani, Gregory A Voth
Aug 28, 2009·The Journal of Chemical Physics·Jian Liu, William H Miller
Jan 12, 2010·The Journal of Chemical Physics·Scott Habershon, David E Manolopoulos
Oct 5, 2010·The Journal of Chemical Physics·Michele CeriottiDavid E Manolopoulos
Jun 30, 2012·Physical Chemistry Chemical Physics : PCCP·Florent CalvoCyril Falvo
May 10, 2013·The Journal of Chemical Physics·Benedict Leimkuhler, Charles Matthews
Jun 16, 2014·The Journal of Chemical Physics·Jian Liu
Jun 24, 2014·The Journal of Chemical Physics·Mariana RossiDavid E Manolopoulos
May 24, 2015·The Journal of Chemical Physics·Timothy J H HeleStuart C Althorpe
Nov 1, 2006·Journal of Chemical Theory and Computation·Jens Aage PoulsenPeter J Rossky

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Citations

Jul 17, 2016·The Journal of Chemical Physics·Jian LiuXinzijian Liu
Jul 16, 2019·The Journal of Chemical Physics·Xin He, Jian Liu
Jul 22, 2019·The Journal of Chemical Physics·Kenneth A JungVictor S Batista
Jul 2, 2018·The Journal of Chemical Physics·Kenneth A JungVictor S Batista
Mar 17, 2018·The Journal of Chemical Physics·Michael J WillattStuart C Althorpe
Jul 10, 2018·The Journal of Chemical Physics·George Trenins, Stuart C Althorpe
Sep 23, 2019·The Journal of Chemical Physics·Thomas PléSara Bonella
Jul 10, 2021·The Journal of Chemical Physics·Xinzijian LiuJian Liu
Apr 16, 2019·The Journal of Physical Chemistry. a·Amartya Bose, Nancy Makri
Dec 15, 2018·Journal of Chemical Theory and Computation·Christophe L VaillantDavid J Wales

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