TY - JOUR
T1 - N2O-HCN and CO-C2H2
T2 - two associating systems with remarkable low-temperature relative-stability interchanges
AU - Slanina, Zdeněk
AU - Adamowicz, Ludwik
PY - 1992/12/1
Y1 - 1992/12/1
N2 - 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.
AB - 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.
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U2 - 10.1016/0166-1280(92)80027-J
DO - 10.1016/0166-1280(92)80027-J
M3 - Article
AN - SCOPUS:0039305690
SN - 0166-1280
VL - 276
SP - 133
EP - 140
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - C
ER -