In this work, we study the liquid phase of molecular oxygen through molecular dynamics with ab initio global potential energy surfaces of singlet, triplet and quintet spin multiplicities of molecular oxygen dimer through the pairwise approach. Bonds were restricted and two linear combinations of dimer potentials with Boltzmann populations and state averaged were implemented. We simulate experimental conditions at 1 atm and 90 K, as well as 4.3 GPa and 300 K. We computed radial distribution functions and orientational correlations of six basic configurations as a function of the distance between centers of masses. We observed state averaged is the best approximation, it reproduced better the local structure of liquid oxygen compared to Boltzmann populations since with the latter we figured out solidification earlier. We observed characteristic structure in the first layer is due to the contribution of different configurations such as X and H at short distances and others as principal actors in the formation of the shoulder.

In this work, we study the liquid phase of molecular oxygen through molecular dynamics with _ab initio_ global potential energy surfaces of singlet, triplet and quintet spin multiplicities of molecular oxygen dimer through the pairwise approach. Bonds were restricted and two linear combinations of dimer potentials with Boltzmann populations and state averaged were implemented. We simulate experimental conditions at 1 atm and 90 K, as well as 4.3 GPa and 300 K. We computed radial distribution functions and orientational correlations of six basic configurations as a function of the distance between centers of masses. We observed state averaged is the best approximation, it reproduced better the local structure of liquid oxygen compared to Boltzmann populations since with the latter we figured out solidification earlier. We observed characteristic structure in the first layer is due to the contribution of different configurations such as X and H at short distances and others as principal actors in the formation of the shoulder.

Estructura local del oxígeno molecular líquido

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