ACS Publications. Most Trusted. Most Cited. Most Read
Zero-Point Energy Constraint in Quasi-classical Trajectory Calculations

OR SEARCH CITATIONS

My Activity
Publications

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. A 2006, 110, 16, 5446-5449
    Article

    Zero-Point Energy Constraint in Quasi-classical Trajectory Calculations†
    Click to copy article linkArticle link copied!

    View Author Information
    Cherry L. Emerson Center of Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia, 30322
    Other Access Options

    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2006, 110, 16, 5446–5449
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp055861e
    Published March 29, 2006
    Copyright © 2006 American Chemical Society
    Request reuse permissions

    Abstract

    Click to copy section linkSection link copied!

    A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon−Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value.

    Copyright © 2006 American Chemical Society

    Subjects

    what are subjects

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. Add or change your institution or let them know you’d like them to include access.

    †

     Part of the special issue “John C. Light Festschrift”.

    *

     To whom correspondence should be addressed. E-mail:  [email protected].

    Cited By

    Click to copy section linkSection link copied!

    This article is cited by 23 publications.

    1. Yinan Shu, Donald G. Truhlar. Improved Local-Mode Zero-Point-Energy Conservation Scheme for Quasiclassical Trajectories. The Journal of Physical Chemistry A 2024, 128 (18) , 3625-3634. https://doi.org/10.1021/acs.jpca.3c08309
    2. Carlotta Pieroni, Filippo Becuzzi, Luigi Creatini, Giovanni Granucci, Maurizio Persico. Effect of Initial Conditions Sampling on Surface Hopping Simulations in the Ultrashort and Picosecond Time Range. Azomethane Photodissociation as a Case Study. Journal of Chemical Theory and Computation 2023, 19 (9) , 2430-2445. https://doi.org/10.1021/acs.jctc.3c00024
    3. Saikat Mukherjee, Mario Barbatti. A Hessian-Free Method to Prevent Zero-Point Energy Leakage in Classical Trajectories. Journal of Chemical Theory and Computation 2022, 18 (7) , 4109-4116. https://doi.org/10.1021/acs.jctc.2c00216
    4. Sjors Bakels, Marie-Pierre Gaigeot, Anouk M. Rijs. Gas-Phase Infrared Spectroscopy of Neutral Peptides: Insights from the Far-IR and THz Domain. Chemical Reviews 2020, 120 (7) , 3233-3260. https://doi.org/10.1021/acs.chemrev.9b00547
    5. Rachel Crespo-Otero, Mario Barbatti. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics. Chemical Reviews 2018, 118 (15) , 7026-7068. https://doi.org/10.1021/acs.chemrev.7b00577
    6. Jose C. Corchado and Joaquin Espinosa-Garcia , Jun Li and Hua Guo . CO2 Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO2 Reaction and H + CO2 Inelastic Collision. The Journal of Physical Chemistry A 2013, 117 (46) , 11648-11654. https://doi.org/10.1021/jp310503d
    7. Stuart J. Greaves and Andrew J. Orr-Ewing, Diego Troya. Classical Trajectory Study of the Dynamics of the Reaction of Cl Atoms with Ethane. The Journal of Physical Chemistry A 2008, 112 (39) , 9387-9395. https://doi.org/10.1021/jp802347v
    8. Titus V. Albu, , Joaquín Espinosa-García, , Donald G. Truhlar. Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics:  The Quest for an Accurate CH5 Potential Energy Surface. Chemical Reviews 2007, 107 (11) , 5101-5132. https://doi.org/10.1021/cr078026x
    9. Kurt M. Christoffel,, Zhong Jin,, Bastiaan J. Braams, and, Joel M. Bowman. Quasiclassical Trajectory Study of the CH3+ + HD → CH2D+ + H2 Reaction. The Journal of Physical Chemistry A 2007, 111 (29) , 6658-6664. https://doi.org/10.1021/jp068722l
    10. Kaixuan Gu, Sen Lin. Advances in the Dynamics of Adsorbate Diffusion on Metal Surfaces: Focus on Hydrogen and Oxygen. ChemPhysChem 2024, 25 (12) https://doi.org/10.1002/cphc.202400083
    11. Shreyas Malpathak, Nandini Ananth. Non-linear correlation functions and zero-point energy flow in mixed quantum–classical semiclassical dynamics. The Journal of Chemical Physics 2023, 158 (10) https://doi.org/10.1063/5.0133222
    12. Saikat Mukherjee, Max Pinheiro, Baptiste Demoulin, Mario Barbatti. Simulations of molecular photodynamics in long timescales. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 2022, 380 (2223) https://doi.org/10.1098/rsta.2020.0382
    13. Alexander S. Sharipov, Boris I. Loukhovitski. Energy disposal into the vibrational degrees of freedom of bimolecular reaction products: Key factors and simple model. Chemical Physics 2021, 544 , 111098. https://doi.org/10.1016/j.chemphys.2021.111098
    14. Yinan Shu, Sijia S. Dong, Kelsey A. Parker, Junwei L. Bao, Linyao Zhang, Donald G. Truhlar. Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy. Physical Chemistry Chemical Physics 2018, 20 (48) , 30209-30218. https://doi.org/10.1039/C8CP04914A
    15. Max Buchholz, Erika Fallacara, Fabian Gottwald, Michele Ceotto, Frank Grossmann, Sergei D. Ivanov. Herman-Kluk propagator is free from zero-point energy leakage. Chemical Physics 2018, 515 , 231-235. https://doi.org/10.1016/j.chemphys.2018.06.008
    16. Kin Long Kelvin Lee, Mitchell S. Quinn, Stephen J. Kolmann, Scott H. Kable, Meredith J. T. Jordan. Zero-point energy conservation in classical trajectory simulations: Application to H2CO. The Journal of Chemical Physics 2018, 148 (19) https://doi.org/10.1063/1.5023508
    17. Chen Qu, Apurba Nandi, Joel M. Bowman. Adiabatic Switching Applied to the Vibrations of syn‐CH 3 CHOO and Implications for “Zero‐Point Leak” and Isomerization in Quasiclassical Trajectory Calculations. 2018, 151-166. https://doi.org/10.1002/9781119374978.ch5
    18. Mario Barbatti, Kakali Sen. Effects of different initial condition samplings on photodynamics and spectrum of pyrrole. International Journal of Quantum Chemistry 2016, 116 (10) , 762-771. https://doi.org/10.1002/qua.25049
    19. Ernesto García, José Carlos Corchado, Joaquin Espinosa-García. A detailed product distribution analysis of some potential energy surfaces describing the OH+CO→H+CO2 reaction. Computational and Theoretical Chemistry 2012, 990 , 47-52. https://doi.org/10.1016/j.comptc.2011.09.039
    20. Miguel González, Amaia Saracibar, Ernesto Garcia. Capture and dissociation in the complex-forming CH+H2→ CH2+H, CH+H2 reactions. Physical Chemistry Chemical Physics 2011, 13 (8) , 3421. https://doi.org/10.1039/c0cp01188f
    21. Scott Habershon, David E. Manolopoulos. Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water. The Journal of Chemical Physics 2009, 131 (24) https://doi.org/10.1063/1.3276109
    22. David Bonhommeau, Rosendo Valero, Donald G. Truhlar, Ahren W. Jasper. Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes. The Journal of Chemical Physics 2009, 130 (23) https://doi.org/10.1063/1.3132222
    23. David Bonhommeau, Donald G. Truhlar. Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories. The Journal of Chemical Physics 2008, 129 (1) https://doi.org/10.1063/1.2943213
    Download PDF
    Go to The Journal of Physical Chemistry A
    Get e-Alerts
    Get e-Alerts

    The Journal of Physical Chemistry A

    Cite this: J. Phys. Chem. A 2006, 110, 16, 5446–5449
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jp055861e
    Published March 29, 2006
    Copyright © 2006 American Chemical Society
    Request reuse permissions

    Article Views

    353

    Altmetric

    -

    Citations

    23
    Learn about these metrics

    Article Views are the COUNTER-compliant sum of full text article downloads since November 2008 (both PDF and HTML) across all institutions and individuals. These metrics are regularly updated to reflect usage leading up to the last few days.

    Citations are the number of other articles citing this article, calculated by Crossref and updated daily. Find more information about Crossref citation counts.

    The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Clicking on the donut icon will load a page at altmetric.com with additional details about the score and the social media presence for the given article. Find more information on the Altmetric Attention Score and how the score is calculated.