Molecular isotopic effects on coupled electronic and nuclear fluxes

A. Kenfack, I. Barth, F. Marquardt, and B. Paulus
Phys. Rev. A 82, 062502 – Published 3 December 2010

Abstract

A full quantum treatment shows that coupled electronic and nuclear fluxes exhibit a strong sensitivity to a small mass change in a vibrating molecule. This has been exemplified with the existing isotopes of H2+ as well as few fictitious ones. We find that the fluxes undergo a significant change as one goes from one isotope of reduced mass μ to another. Other well-defined observables are likewise affected. It turns out that as a general rule, the heavier the isotope, the larger the flux, the smaller the dispersion, and the longer the revival period. While we were able to confirm analytically that the time at the first turning point scales as μ and that the revival period changes linearly with μ, the mechanism of other observables remains subtle as the result of quantum interference highlighted by the pronounced difference observed on the dispersion pattern.

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  • Received 1 October 2010

DOI:https://doi.org/10.1103/PhysRevA.82.062502

©2010 American Physical Society

Authors & Affiliations

A. Kenfack1, I. Barth1,2, F. Marquardt3,4, and B. Paulus1

  • 1Physikalische und Theoretische Chemie, Institut für Chemie und Biochemie, Freie Universität Berlin, D-14195 Berlin, Germany
  • 2Max-Born-Institut, Max-Born-Strasse 2A, D-12489 Berlin, Germany
  • 3Visualisierung und Datenanalyse, Zuse Institut Berlin, D-14195 Berlin, Germany
  • 4Fachbereich Mathematik, Freie Universität Berlin, D-14195 Berlin, Germany

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Issue

Vol. 82, Iss. 6 — December 2010

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