Coherent-states dynamics: A Tribute to N. Yngve Öhrn

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Inspired by Öhrn's electron nuclear dynamics (END), a new coherent-states dynamics (CSD) to study chemical reactions is presented. CSD exploits basic properties of coherent states (CS) sets to represent the electrons and nuclei in a reactive system, and advances the concept of quasi-classical CS to formulate quantum/classical treatments. An original feature in CSD is its systematic employment of different types of CS to address specific chemical problems; some of those CS have been created by this author. In that context, END is revisited and some modifications are suggested. A full CSD procedure to calculate chemical reaction properties (e.g. differential cross sections) is also introduced in conjunction with semiclassical techniques. Res.ults of simulations and properties calculations of the He+ C 2H4 and H+ + CO2 reactive systems at ELab = 30 eV are presented in comparison with experimental data. Current efforts in the CSD project (such as a CSD compute grid implementation and a CSD density-functional-theory formulation) are finally discussed.

Original languageEnglish
Title of host publicationComputational Methods in Science and Engineering - Theory and Computation
Subtitle of host publicationOld Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007
Pages460-473
Number of pages14
Edition1
DOIs
StatePublished - 2007
Event5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007 - Corfu, Greece
Duration: Sep 25 2007Sep 30 2007

Publication series

NameAIP Conference Proceedings
Number1
Volume963
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference5th International Conference on Computational Methods in Science and Engineering, ICCMSE 2007
CountryGreece
CityCorfu
Period09/25/0709/30/07

Keywords

  • Coherent-states theory
  • Electron nuclear dynamics
  • Proton-molecule collisions
  • Semiclassical theory

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    Morales, J. A. (2007). Coherent-states dynamics: A Tribute to N. Yngve Öhrn. In Computational Methods in Science and Engineering - Theory and Computation: Old Problems and New Challenges, Lectures Presented at the Int. Conf. Computational Methods in Sci. Eng. 2007 ICCMSE 2007 (1 ed., pp. 460-473). (AIP Conference Proceedings; Vol. 963, No. 1). https://doi.org/10.1063/1.2827028