Monte Carlo global optimization in the refinement of molecular structure parameters from gas-phase electron diffraction data

Konstantin B. Borisenko, István Hargittai

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

An automated approach to the least-squares optimization, a so-called multi-start Monte Carlo global optimization, of the molecular parameters from gas-phase electron diffraction data has been proposed and tested on some previously studied molecules. The results are compared with those obtained with the conventional single-start optimization method.

Original languageEnglish
Pages (from-to)195-205
Number of pages11
JournalJournal of Molecular Structure
Volume376
Issue number1-3
Publication statusPublished - 1996

Fingerprint

Global optimization
Molecular Structure
Least-Squares Analysis
Electron diffraction
Molecular structure
molecular structure
electron diffraction
Gases
Electrons
vapor phases
optimization
Molecules
molecules

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Monte Carlo global optimization in the refinement of molecular structure parameters from gas-phase electron diffraction data. / Borisenko, Konstantin B.; Hargittai, István.

In: Journal of Molecular Structure, Vol. 376, No. 1-3, 1996, p. 195-205.

Research output: Contribution to journalArticle

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