(H2)2 mole‐fraction altitude profile in the atmosphere of Jupiter: A computational study

Abstract

The mole fraction x2 of (H2)2 in equilibrium mixture with H2 under the atmospheric conditions of Jupiter is evaluated from the dimerization equilibrium constant calculated by quantum‐chemical treatments and also from the Lennard‐Jones potential. The treatments are of an ab initio type with the second and fourth order Møller‐Plesset perturbation techniques and a basis set superposition error evaluation. The computed dimerization equilibrium constant is combined with observed height profiles of temperature and pressure. In six treatments considered it is found that the mole fraction decreases with increasing height. Various approximations suggest the dimeric mole fraction at the Jupiter 1 atm pressure level between 0.04 and 1.06%.