Author/Authors :
Schnabel، نويسنده , , Thorsten and Cortada، نويسنده , , Marيa and Vrabec، نويسنده , , Jadran and Lago، نويسنده , , Santiago and Hasse، نويسنده , , Hans، نويسنده ,
Abstract :
A new molecular model for formic acid is proposed which favorably describes vapor–liquid equilibrium properties in the full temperature range. The geometry of the model was determined by quantum chemical calculations of the cis-conformer. The model is rigid and consists of anisotropic united atom Lennard–Jones sites and point charges, so that it requires relatively little computational effort.
