J, PavithraG, Praveena2020-09-232020-09-232018-07-21Print:0974-3839Online:2349-2104https://dspace.psgrkcw.com/handle/123456789/1631The 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≡ CHand 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.enDihydrogen bondhydrogen storagemetal hydridesdensity functional theoryArticle