Manganese hydride potential energy curves

✍ Scribed by R.J. Blint; A.B. Kunz; M.P. Guse

• Publisher: Elsevier Science
• Year: 1975
• Tongue: English
• Weight: 375 KB
• Volume: 36
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(75)87012-6

✦ Synopsis

The ~jotcntid energy curves of the 'Z+ and the 5Ei states of MnH are calculated using restricted Hnrtree-Fock, unrcstricted Haruee-Fock and the perfect pairin, c) m ~enerzlized valence bond methods. Both of thcsc states are bound, with the 'Z' lowest in energy. The bonding for both s:ates is to the 4s ' shellrather than to any of the five singly occupied d orbitals.

The bin11 bonding orbit& are sp hybrids. These results YC compared to similar studies of H on SC, Fc, Ni and Cu. The implicctions of these results to hydrocarbon catalysis by fust row transition metal catalysts arc considered.