Proton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodology

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dc.contributor.authorWong, Kim F.
dc.contributor.authorSonnenberg, Jason L.
dc.contributor.authorPaesani, Francesco
dc.contributor.authorYamamoto, Takeshi
dc.contributor.authorVaníček, Jiří
dc.contributor.authorZhang, Wei
dc.contributor.authorSchlegel, H. Bernhard
dc.contributor.authorCase, David A.
dc.contributor.authorCheatham, Thomas E. III
dc.contributor.authorMiller, William H.
dc.contributor.authorVoth, Gregory A.
dc.contributor.departmentBeverly K. Fine School of the Sciencesen_US
dc.date.accessioned2017-09-27T22:38:20Z
dc.date.available2017-09-27T22:38:20Z
dc.date.issued2010-08
dc.description.abstractThe rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical transition state theory, path-integral quantum transition state theory, and the quantum instanton approach. The specific example problem studied is malonaldehyde. Estimates of the kinetic isotope effect using the latter two methods are found to be in reasonable agreement with each other. Improvements and extensions of this practical, yet chemically accurate framework for the calculations of quantized, reactive dynamics are also discussed.en_US
dc.description.urihttps://www.ncbi.nlm.nih.gov/pmc/articles/PMC2992356/en_US
dc.format.extent14 pagesen_US
dc.genrejournal articlesen_US
dc.identifierdoi:10.13016/M21J9782B
dc.identifier.uri10.1021/ct900579k
dc.identifier.urihttp://hdl.handle.net/11603/5668
dc.language.isoen_USen_US
dc.publisherJournal of Chemical Theory and Computationen_US
dc.titleProton Transfer Studied Using a Combined Ab Initio Reactive Potential Energy Surface with Quantum Path Integral Methodologyen_US
dc.typeTexten_US

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