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.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry