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dc.contributor.authorHaggard, Christopher
dc.contributor.authorSadhasivam, Vijay Ganesh
dc.contributor.authorTrenins, George
dc.contributor.authorAlthorpe, Stuart
dc.date.accessioned2021-11-09T00:30:25Z
dc.date.available2021-11-09T00:30:25Z
dc.date.issued2021-11-07
dc.identifier.issn0021-9606
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/330463
dc.description.abstractQuasicentroid molecular dynamics (QCMD) is a path-integral method for approximating nuclear quantum effects in dynamics simulations, which has given promising results for gas- and condensed-phase water. In this work, by simulating the infrared spectrum of gas-phase ammonia, we test the feasibility of extending QCMD beyond water. Overall, QCMD works as well for ammonia as for water, reducing or eliminating blue shifts from the classical spectrum without introducing the artificial red shifts or broadening associated with other imaginary-time path-integral methods. However, QCMD gives only a modest improvement over the classical spectrum for the position of the symmetric bend mode, which is highly anharmonic (since it correlates with the inversion pathway). We expect QCMD to have similar problems with large-amplitude degrees of freedom in other molecules but otherwise to work as well as for water.
dc.languageeng
dc.publisherAIP Publishing
dc.rightsAll rights reserved
dc.rights.urihttp://www.rioxx.net/licenses/all-rights-reserved
dc.titleTesting the quasicentroid molecular dynamics method on gas-phase ammonia.
dc.typeArticle
prism.issueIdentifier17
prism.publicationDate2021
prism.publicationNameJ Chem Phys
prism.startingPage174120
prism.volume155
dc.identifier.doi10.17863/CAM.77907
dcterms.dateAccepted2021-10-15
rioxxterms.versionofrecord10.1063/5.0068250
rioxxterms.versionAM
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserved
rioxxterms.licenseref.startdate2021-11-07
dc.contributor.orcidHaggard, Christopher [0000-0003-4228-1018]
dc.contributor.orcidAlthorpe, Stuart [0000-0003-1288-8070]
dc.identifier.eissn1089-7690
dc.publisher.urlhttp://dx.doi.org/10.1063/5.0068250
rioxxterms.typeJournal Article/Review
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/L015552/1)
cam.issuedOnline2021-11-04
cam.orpheus.success2021-11-08 - Embargo set during processing via Fast-track
rioxxterms.freetoread.startdate2022-11-04


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