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

Zdeněk Slanina; Ludwik Adamowicz

doi:10.1016/0166-1280(92)80027-J

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

Zdeněk Slanina, Ludwik Adamowicz

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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 language	English (US)
Pages (from-to)	133-140
Number of pages	8
Journal	Journal of Molecular Structure: THEOCHEM
Volume	276
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(92)80027-J
State	Published - Dec 1 1992

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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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 M{\o}ller-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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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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N₂O-HCN and CO-C₂H₂: two associating systems with remarkable low-temperature relative-stability interchanges

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