Department of Physics, PSGR Krishnammal College for Women, Coimbatore-641 004, Tamil Nadu, India
The structure and electronic properties of dihydrogen bond complexes that form between H of M-H (where M-H=LiH, NaH, KH, FeH2 and ZnH2) and H of acetylene HC ≡ CH and H of ethylene HCH=HCH compounds was predicted employing density functional theory. The ground state dihydrogen bond complexes were optimized at B3LYP/6–311++G** level of theory. The geometrical parameters, energies, entropies and AIM analysis of the considered complexes were calculated and analyzed
Dihydrogen bond, hydrogen storage, metal hydrides, density functional theory
