Optimal control of classical anharmonic molecules represented with piecewise harmonic potential surfaces: analytic solution and selective dissociation of triatomic systems

Matthew H. Lissak, Jeffrey D. Sensabaugh, Charles D. Schwieters, J. G.B. Beumee, Herschel Rabitz

Research output: Contribution to journalArticle

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Abstract

In this paper we apply optimal control theory to manipulate the dynamics of molecular systems with anharmonic potential surfaces modelled as a series of continuous piecewise harmonic sections within the classical approximation. In analogy to the simple harmonic case, an analytic solution is possible, yet bond dissociation is allowed. This methodology was applied to several model systems. It was found that the molecular objective of selective dissociation was achieved for a model linear triatomic system.

Original languageEnglish (US)
Pages (from-to)1-24
Number of pages24
JournalChemical Physics
Volume174
Issue number1
DOIs
StatePublished - Jul 15 1993

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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