Similarity analysis of the conformational potential energy surface of n-pentane

Gyula Tasi, Balázs Nagy, Gergely Matisz, Tamás S. Tasi

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Wave-function-based ab initio (Møller-Plesset perturbation theory and Hartree-Fock SCF), tight-binding (SEOEM), semiempirical (MNDO, AM1, and PM3) and density functional (B3LYP) quantum chemical methods have been applied to the generation of the full conformational potential energy surface of n-pentane. All the critical points (local minima, first-order saddle points, and local maxima) have been localized in each case. Their numbers, 11, 20, and 9, respectively, are precisely in accordance with the topological theory of periodic functions. There are fourteen unique critical points on the conformational potential energy surface of n-pentane. Cumulative similarity indices computed for pairs of conformational potential energy surfaces have revealed that of the generated surfaces the SEOEM one is the most similar to that obtained at the Møller-Plesset level of theory. Surprisingly, the highest similarity index has been obtained for the pair of the Hartree-Fock and B3LYP surfaces.

Original languageEnglish
Pages (from-to)378-383
Number of pages6
JournalComputational and Theoretical Chemistry
Volume963
Issue number2-3
DOIs
Publication statusPublished - Feb 2011

Keywords

  • Conformational similarity graph
  • Critical points
  • Cumulative similarity indices
  • Minimal energy reaction paths
  • Quantum chemical methods
  • Similarity

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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