Correction of potential energy surface using inverse perturbation and singular value decomposition

Qian Wu, John Zhang

Research output: Contribution to journalArticle

Abstract

A procedure to correct an existing potential energy surface using experimental spectroscopic data is presented. The current approach uses an inverse perturbation analysis with a least-square fitting and solves linear algebraic equations by singular value decomposition. Application to a two-dimensional Ar-OH potential shows that the current approach is accurate, numerically stable and fast convergent.

Original languageEnglish (US)
Pages (from-to)195-200
Number of pages6
JournalChemical Physics Letters
Volume252
Issue number3-4
StatePublished - Apr 12 1996

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Potential energy surfaces
Singular value decomposition
Linear equations
potential energy
decomposition
perturbation
linear equations

ASJC Scopus subject areas

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

Cite this

Correction of potential energy surface using inverse perturbation and singular value decomposition. / Wu, Qian; Zhang, John.

In: Chemical Physics Letters, Vol. 252, No. 3-4, 12.04.1996, p. 195-200.

Research output: Contribution to journalArticle

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