Bond-bond pair potentials describing barrier to rotations around single bonds

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

Using non-orthogonal bond orbitals, simple expressions are derived for the bond-bond interactions leading to barriers to internal rotation in an approximate but non-empirical framework. The results show the primary importance of the overlap and kinetic energy integrals in accounting for rotational barriers.

Original languageEnglish
Pages (from-to)483-485
Number of pages3
JournalChemical Physics Letters
Volume92
Issue number5
DOIs
Publication statusPublished - Nov 5 1982

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Kinetic energy
kinetic energy
orbitals
interactions
single bond
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

Cite this

Bond-bond pair potentials describing barrier to rotations around single bonds. / Surján, P.

In: Chemical Physics Letters, Vol. 92, No. 5, 05.11.1982, p. 483-485.

Research output: Contribution to journalArticle

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