Tunneling dissociation from a double well via path integrals

Douvropoulos, TG; Nicolaides, CA

dc.contributor.author	Douvropoulos, TG	en
dc.contributor.author	Nicolaides, CA	en
dc.date.accessioned	2014-03-01T01:19:40Z
dc.date.available	2014-03-01T01:19:40Z
dc.date.issued	2003	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/15643
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Approximation theory	en
dc.subject.other	Dissociation	en
dc.subject.other	Electron tunneling	en
dc.subject.other	Green's function	en
dc.subject.other	Numerical methods	en
dc.subject.other	Oscillations	en
dc.subject.other	Perturbation techniques	en
dc.subject.other	Double well potential	en
dc.subject.other	Path integrals	en
dc.subject.other	Tunneling dissociation	en
dc.subject.other	Quantum theory	en
dc.title	Tunneling dissociation from a double well via path integrals	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.1612482	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.1612482	en
heal.language	English	en
heal.publicationDate	2003	en
heal.abstract	It is shown how the semiclassical theory of path integrals can be implemented in a practical manner for the analysis of a potential that combines the two-state system of a double well potential (DWP) with decay into a continuous spectrum. This potential may correspond to a variety of physical situations in physics and chemistry. The structure of the formalism and of the results is such that it allows computation not only for analytic but also for numerically given potentials. The central theme is the determination of the energy-dependent Green's function, which is shown to consist of a regular part and a part containing simple and double complex poles. These poles represent the position of the energy levels, as well as the energy widths and shifts due to the interaction with the continuous spectrum. When applied to the bound DWP without tunneling, the theory is shown to reduce in certain limits to known results from the Jeffreys-Wentzel-Kiamers-Bhrillouin approximation. If the system is taken to be prepared in the first well, the interactions with the remaining of the potential lead to two types of transition rates. One represents the transient motion toward a virtual equilibrium state of the DWP. It emerges as a positive imaginary part of the self-energy. The other represents the decay into the continuum and emerges as a negative imaginary part of the pole. Comparison of the two mechanisms of nonstationarity is made for different magnitudes of the second barrier relative to the first one. Since the system decays to the continuum while oscillating, the theory obtains a correction to the frequency of oscillation in the DWP due to the interaction with the continuum. This phenomenon is observable in real two-state systems, if an external perturbation which affects mainly one state converts it into a resonance state. (C) 2003 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.1612482	en
dc.identifier.isi	ISI:000185865500005	en
dc.identifier.volume	119	en
dc.identifier.issue	16	en
dc.identifier.spage	8235	en
dc.identifier.epage	8249	en