Semiclassical path integral theory of a double-well potential in an electric field

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dc.contributor.author Douvropoulos, TG en
dc.contributor.author Nicolaides, CA en
dc.date.accessioned 2014-03-01T01:25:08Z
dc.date.available 2014-03-01T01:25:08Z
dc.date.issued 2006 en
dc.identifier.issn 0020-7608 en
dc.identifier.uri http://hdl.handle.net/123456789/17553
dc.subject Double well en
dc.subject Inversion frequency en
dc.subject Path integrals en
dc.subject Semiclassical en
dc.subject.classification Chemistry, Physical en
dc.subject.classification Mathematics, Interdisciplinary Applications en
dc.subject.classification Physics, Atomic, Molecular & Chemical en
dc.subject.other Diffusion en
dc.subject.other Electric fields en
dc.subject.other Natural frequencies en
dc.subject.other Oscillations en
dc.subject.other Perturbation techniques en
dc.subject.other Inversion frequency en
dc.subject.other Path integrals en
dc.subject.other Semiclassical en
dc.subject.other Semiclassical path integral (SCPI) theory en
dc.subject.other Quantum theory en
dc.title Semiclassical path integral theory of a double-well potential in an electric field en
heal.type journalArticle en
heal.identifier.primary 10.1002/qua.20865 en
heal.identifier.secondary http://dx.doi.org/10.1002/qua.20865 en
heal.language English en
heal.publicationDate 2006 en
heal.abstract A recently published methodology based on semiclassical path integral (SCPI) theory was implemented in the case of a model of a double-well potential perturbed by a static electric field, with application to the inversion frequency of NH3. This model was chosen as an idealized case for testing of the present approach, as well as for quantum mechanical models that might be applied in the future. The calculations were concerned with the variation of the frequency of inversion as a function of field strength, F, and of distance, x(f) (from the symmetric point x(o) = 0), where the field is "felt." It is found that this variation occurs sharply in very small regions of values of these parameters, and the system switches from internal oscillation to diffusion to the continuum. The fact that the theory is in analytic form allows the extraction of results and conclusions not only at the full SCPI level, but also at the Jeffreys-Wentzel-Kramers-Brillouin (JWKB) level. Comparison shows that the discrepancy sets in as the field strength increases, in accordance with the well-known limitations of the JWKB method regarding its dependence on the degree of variation of the potential as a function of position. (c) 2005 Wiley Periodicals, Inc. en
heal.publisher JOHN WILEY & SONS INC en
heal.journalName International Journal of Quantum Chemistry en
dc.identifier.doi 10.1002/qua.20865 en
dc.identifier.isi ISI:000235537700002 en
dc.identifier.volume 106 en
dc.identifier.issue 5 en
dc.identifier.spage 1032 en
dc.identifier.epage 1042 en

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