Ab initio SOFA quantum dynamics for chemical reaction

D. H. Zhang, D. Y. Wang, T. Peng, J. Z.H. 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
DOIs
StatePublished - Jul 9 1999

    Fingerprint

ASJC Scopus subject areas

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

Cite this