Ab initio SCF Hartree-Fock calculations were carried out on the reaction of triplet state beryllium atoms with methane using uniform quality 5G basis sets extended with polarization functions. The hydrogen abstraction reaction to give BeH(2X) + CH3(2X) is computed to be exothermic by 2.6 kcal/mole and it appears to be the most probable reaction path, in agreement with the analogous reactions of other group IIb atoms. Total energies of a number of relevant species and ΔE's for their reactions have also been computed.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry