Ab initio MO calculation of the Be(23P) + CH4 reaction

✍ Scribed by P.G. Mezey; F. Bernardi; I.G. Csizmadia; O.P. Strausz

• Publisher: Elsevier Science
• Year: 1978
• Tongue: English
• Weight: 326 KB
• Volume: 59
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(78)85628-0

✦ Synopsis

Ab initio SCF Hartree-Fcck calculations were cxried out on the reaction of triplet state beryllium atoms with methane using uniform quality SG basis sets extended with polarization functions. The hydrogen abstraction reaction to give BeH(*z) + CH~<*~) is computed to be exothermic by 2.6 kcal/moIe and it appears to be the most probable reaction path, in agreement with the analogous reactigns of other group IIb atoms. Total energies of a number of relevant species and AE's for their reactions hzve also been computed. In the study of elekronic transfer processes during tie past half century, the group IIb atoms, Zn, Cd uld in particular Hg, have played a crucial role [l, 2) .