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dc.contributor.authorConte, Riccardo
dc.contributor.authorAspuru-Guzik, Alan
dc.contributor.authorCeotto, Michele
dc.date.accessioned2014-12-02T20:38:43Z
dc.date.issued2013
dc.identifier.citationConte, Riccardo, Alán Aspuru-Guzik, and Michele Ceotto. 2013. "Reproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectories." The Journal of Physical Chemistry Letters 4, no. 20: 3407–3412.en_US
dc.identifier.issn1948-7185en_US
dc.identifier.urihttp://nrs.harvard.edu/urn-3:HUL.InstRepos:13454552
dc.description.abstractA time-dependent semiclassical approach for vibrational spectra calculations is shown to describe deep tunneling splittings, resonances, and quantum frequencies in multidimensional multiwell systems, by propagating a very limited number of classical trajectories. The approach is tested on ammonia by evolving eight trajectories on a full-dimensional PES. Quantum effects are reproduced, and results are in good agreement with time-independent quantum calculations. All the features are maintained when ab initio “on-the-fly” dynamics is adopted, thus demonstrating that precomputation of the PES can be avoided. The approach overcomes the typical scaling issues of quantum mechanical techniques without introducing any simplifications nor reductions of dimensionality of the problem. The proposed methodology is promising for further applications to systems of major complexity.en_US
dc.description.sponsorshipChemistry and Chemical Biologyen_US
dc.language.isoen_USen_US
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionofdoi:10.1021/jz401603fen_US
dash.licenseOAP
dc.subjectsemiclassical dynamics; MC-TA-SC-IVR; ab initio on-the-fly molecular dynamics; quantum vibrational spectra; ammonia; deep resonant tunnelingen_US
dc.titleReproducing Deep Tunneling Splittings, Resonances, and Quantum Frequencies in Vibrational Spectra From a Handful of Direct Ab Initio Semiclassical Trajectoriesen_US
dc.typeJournal Articleen_US
dc.description.versionAccepted Manuscripten_US
dc.relation.journalJ. Phys. Chem. Lett.en_US
dash.depositing.authorAspuru-Guzik, Alan
dc.date.available2014-12-02T20:38:43Z
dc.identifier.doi10.1021/jz401603f*
workflow.legacycommentsFAR 2014en_US
dash.contributor.affiliatedAspuru-Guzik, Alan


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