uu.seUppsala University Publications
Change search
ReferencesLink to record
Permanent link

Direct link
Quantum states for quantum processes: A toy model for ammonia inversion spectra
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Physical Chemistry.
2011 (English)In: Physical Review A. Atomic, Molecular, and Optical Physics, ISSN 1050-2947, E-ISSN 1094-1622, Vol. 84, no 1, 012115- p.Article in journal (Refereed) Published
Abstract [en]

Chemical transformations are viewed here as quantum processes modulated by external fields, that is, as shifts in reactant to product amplitudes within a quantum state represented by a linear (coherent) superposition of electronuclear basis functions; their electronic quantum numbers identify the "chemical species." This basis set can be mapped from attractors built from a unique electronic configurational space that is invariant with respect to the nuclear geometry. In turn, the quantum numbers that label these basis functions and the semiclassical potentials for the electronic attractors may be used to derive reaction coordinates to monitor progress as a function of the applied field. A generalization of Feynman's three-state model for the ammonia inversion process illustrates the scheme; to enforce symmetry for the entire inversion process model and ensure invariance with respect to nuclear configurations, the three attractors and their basis functions are computed with a grid of fixed floating Gaussian functions. The external-field modulation of the effective inversion barrier is discussed within this conceptual approach. This analysis brings the descriptions of chemical processes near modern technologies that employ molecules to encode information by means of confinement and external fields.

Place, publisher, year, edition, pages
2011. Vol. 84, no 1, 012115- p.
National Category
Physical Chemistry
URN: urn:nbn:se:uu:diva-158184DOI: 10.1103/PhysRevA.84.012115ISI: 000293126500006OAI: oai:DiVA.org:uu-158184DiVA: diva2:438277
Available from: 2011-09-01 Created: 2011-09-01 Last updated: 2011-09-01Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text
By organisation
Physical Chemistry
In the same journal
Physical Review A. Atomic, Molecular, and Optical Physics
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 451 hits
ReferencesLink to record
Permanent link

Direct link