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- W2000468428 abstract "A potential force field has been evaluated for the calculation of the properties of the solid CO-Ar system. The CO·Ar potential energy has been expressed as a sum of the C·Ar and O·Ar interatomic interactions. The (6-exp) Buckingham form of the atom—atom potential, ϕ = −Ar−6 + B exp (−αr), has been used (r is the interatomic distance). The values of the A, B and α numerical parameters for the C·Ar and O·Ar potential have been obtained from those for the C·C, O·O, and Ar·Ar potentials using known combining rules. These values are the following: AC·Ar = 3379 kJ/mol A6, BC·Ar = 3.12 × 105 kJ/mol, αC·Ar = 3.493 A−1, AO·Ar = 2737 kJ/mol A6, BO·Ar = 3.28 × 105 kJ/mol, αO·Ar = 3.706 A−1. The three parameters of the Ar·Ar potential function (AAr·Ar = 6554 kJ/mol A6, BAr·Ar = 3.27 × 105 kJ/mol, αAr·Ar = 3.305 A−1) have been fitted to a set of experimental data for the Ar crystal (zero-temperature lattice spacing and energy, and the value of the isothermal compressibility). The CO·Ar potential surface has been calculated showing the most favourable position of an Ar atom near the CO molecule and the orientational dependence of the CO·Ar interactions. The CO·Ar separation distance at the potential minimum and the depth of the potential well are equal to 3.63 A and −1.321 kJ/mol, respectively. Comparison has been made of the derived Ar·Ar and Co·Ar potential functions with other such functions available in the literature." @default.
- W2000468428 created "2016-06-24" @default.
- W2000468428 creator A5052004052 @default.
- W2000468428 date "1980-03-01" @default.
- W2000468428 modified "2023-10-17" @default.
- W2000468428 title "Carbon monoxide molecules in an argon matrix: empirical evaluation of the Ar·Ar, C·Ar and O·Ar potential parameters" @default.
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- W2000468428 doi "https://doi.org/10.1016/0301-0104(80)85220-7" @default.
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