Ab initio SOFA quantum dynamics for chemical reaction

D. H. Zhang, D. Y. Wang, T. Peng, John Zhang

Research output: Contribution to journalArticle

Abstract

This Letter presents a sequential one-dimensional fitting approach (SOFA) to generate potential energies from a given set of ab initio data for tetraatomic systems. The SOFA approach allows one to carry out quantum dynamics calculation directly from pre-calculated ab initio energy points. Thus one could bypass the tedious and often intractable process of fitting global multi-dimensional potential energy surfaces (PES) which is a major bottleneck in computational quantum dynamics. The method of SOFA dynamics and its numerical application to the benchmark H2+OH reaction in five mathematical dimensions are presented in this Letter.

Original languageEnglish (US)
Pages (from-to)453-462
Number of pages10
JournalChemical Physics Letters
Volume307
Issue number5-6
StatePublished - Jul 9 1999

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Chemical reactions
chemical reactions
Potential energy surfaces
potential energy
Potential energy
bypasses
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Zhang, D. H., Wang, D. Y., Peng, T., & Zhang, J. (1999). Ab initio SOFA quantum dynamics for chemical reaction. Chemical Physics Letters, 307(5-6), 453-462.

Ab initio SOFA quantum dynamics for chemical reaction. / Zhang, D. H.; Wang, D. Y.; Peng, T.; Zhang, John.

In: Chemical Physics Letters, Vol. 307, No. 5-6, 09.07.1999, p. 453-462.

Research output: Contribution to journalArticle

Zhang, DH, Wang, DY, Peng, T & Zhang, J 1999, 'Ab initio SOFA quantum dynamics for chemical reaction', Chemical Physics Letters, vol. 307, no. 5-6, pp. 453-462.
Zhang DH, Wang DY, Peng T, Zhang J. Ab initio SOFA quantum dynamics for chemical reaction. Chemical Physics Letters. 1999 Jul 9;307(5-6):453-462.
Zhang, D. H. ; Wang, D. Y. ; Peng, T. ; Zhang, John. / Ab initio SOFA quantum dynamics for chemical reaction. In: Chemical Physics Letters. 1999 ; Vol. 307, No. 5-6. pp. 453-462.
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