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

Douvropoulos, TG; Nicolaides, CA

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	https://dspace.lib.ntua.gr/xmlui/handle/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