Mg+(2S) and Mg+(2P) in reaction with H2(1Σg+): A description of the energy surfaces explaining the mechanisms

摘要: a b s t r c The lowest two potential energy surfaces which involve Mg+(2P) and Mg+(2S) atoms interacting with H2 molecules are computed to describe both the intermediate complex (MgH + 2 ) formed during their reactive approaches asymptotic outcomes of MgH+ +H or Mg+ +H2. calculations clearly reveal presence an avoided crossing between near T-geometry complexes existence on upper surface regions where ionic atomic states magnesium "coordi- nated" either H2(1� g H2( 3 � u states. implications these structural results respect existing experiments in cold ion traps discussed shown provide already qualitative explanation for final formation MgH+/MgD+ ions trap. In fact, simplified treatment nonadiabatic coupling effects region closest approach Born-Oppenheimer sur- faces is given via Landau-Zener curve models found yield realistic picture behavior seen by experiments. © 2013 Published Elsevier B.V.