N2O-HCN and CO-C2H2: two associating systems with remarkable low-temperature relative-stability interchanges

Zdeněk Slanina, Ludwik Adamowicz

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Relative stabilities of four and three minimum-energy structures in the N2O HCN and CO-C2H2 systems, respectively, were evaluated in terms of partition functions. Structural and vibrational parameters originated from the second-order Møller-Plesset perturbation treatment with the 6-31 + + G** basis set. Relative energies were further refined within the coupled cluster method and first-order correlation orbitals. Three relative stability interchanges were revealed in each system. The lowest interchange points appear at temperatures of 114 K and 13 K in the N2O HCN and CO-C2H2 systems, respectively.

Original languageEnglish (US)
Pages (from-to)133-140
Number of pages8
JournalJournal of Molecular Structure: THEOCHEM
Volume276
Issue numberC
DOIs
StatePublished - Dec 1 1992

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'N<sub>2</sub>O-HCN and CO-C<sub>2</sub>H<sub>2</sub>: two associating systems with remarkable low-temperature relative-stability interchanges'. Together they form a unique fingerprint.

  • Cite this