ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The ground-state adiabatic potential energy surface was computed for 2836 conformations of H5, using a multiple reference single and double excitation configuration interaction program and an extended basis set. The transition state obtained is that of a pentagon with D5h symmetry. We find the energy barrier to lie at 81 kcal/mol within ±1 kcal/mol if a multireference Davidson's correction is employed, while the De(H2) at this level was 109 kcal/mol. The calculations presented here clearly show the energy of H5 in D5h symmetry to be 28 kcal/mol below the dissociation energy of H2, and therefore a bimolecular mechanism, in the presence of hydrogen atoms, could indeed be considered for the exchange process: H2+D2+H→2HD+H. © 1999 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.478687