ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
High-level ab initio molecular orbital calculations have been carried out to describe the potential energy surfaces for a series of systems corresponding formally to dimer ions of molecular hydrogen with an inert-gas atom or a first- or second-row hydride [X⋅⋅⋅H2](overdot) +, where X=He, Ne, Ar, Kr, HF, HCl, H2O, H2S, NH3, and PH3. Of the [XH2](overdot) + ion complexes, [Ne⋅⋅⋅H2](overdot) +, [Ar⋅⋅⋅H2](overdot) +, [Kr⋅⋅⋅H2](overdot) +, and [HFH⋅⋅⋅H](overdot) + lie in wells of significant depth and should be experimentally observable. The energetics of ion–molecule reactions associated with the [XH2](overdot) + systems have been examined in detail. The reactions include proton- and hydrogen-transfer reactions and hydrogen-exchange reactions. Pathways and transition structures for scrambling of hydrogen atoms within the [XH2](overdot) + complexes, some of which are relevant to the exchange reactions, have also been determined.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.463246
Permalink