Charge Transfer during the Dissociation of H<sub>2</sub> and the Charge State of H Atoms in Liquid Gallium Dulce C. Camacho-Mojica Benjamin Cunning Shahana Chatterjee Sunghwan Jin Feng Ding Jean-Christophe Charlier Rodney S. Ruoff 10.1021/acs.jpcc.9b06779.s001 https://acs.figshare.com/articles/journal_contribution/Charge_Transfer_during_the_Dissociation_of_H_sub_2_sub_and_the_Charge_State_of_H_Atoms_in_Liquid_Gallium/10052132 <i>Ab initio</i> calculations have been performed on the liquid gallium–hydrogen system at 100 °C. Gallium was found to interact with both free hydrogen atoms and H<sub>2</sub>, transferring charge in the process. First-principles computer modeling showed that the dissociation of H<sub>2</sub> is a consequence of charge transfer in liquid gallium–hydrogen systems, even at low temperature. Once negatively charged, hydrogen atoms interact with each other and are stabilized by positively charged gallium atoms inducing local atomic arrangements analogous to parts of the digallane molecule. 2019-10-25 18:19:21 First-principles computer modeling hydrogen atoms Liquid Gallium Ab initio calculations charge H 2 gallium