QUANTUM CHEMICAL STUDY ON THE XH…HM (X=-C2 H, -C2 H3 AND M= LI, NA, K, FE, ZN) DIHYDROGEN BOND SYSTEMS

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dc.contributor.authorJ, Pavithra
dc.contributor.authorG, Praveena
dc.date.accessioned2020-09-23T09:20:13Z
dc.date.available2020-09-23T09:20:13Z
dc.date.issued2018-07-21
dc.description.abstractThe 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.en_US
dc.identifier.issnPrint:0974-3839
dc.identifier.issnOnline:2349-2104
dc.identifier.urihttps://dspace.psgrkcw.com/handle/123456789/1631
dc.language.isoenen_US
dc.publisherPSGR Krishnammal College for Womenen_US
dc.subjectDihydrogen bond
dc.subjecthydrogen storage
dc.subjectmetal hydrides
dc.subjectdensity functional theory
dc.titleQUANTUM CHEMICAL STUDY ON THE XH…HM (X=-C2 H, -C2 H3 AND M= LI, NA, K, FE, ZN) DIHYDROGEN BOND SYSTEMSen_US
dc.typeArticleen_US

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