Abstract: | The systems Be2H+ and Be2H? have been investigated for different nuclear positions, the H atom being situated between the Be atoms, taking all electrons into account, using the Allgemeines Programmsystem/SCF –MO –LC (LCGO ) Verfahren. For Be2H+ there results a minimum total energy of ?29.3824 a.u. in the linear symmetric configuration with a bond distance of 1.609 Å. The ionization energy was estimated to be 12.37 eV. The formation of Be2H+ can be interpreted as an addition of Be to BeH+ with an exotherm heat of reaction of 7.0 kcal/mole. The electron affinity of BeH+ (ionization energy of BeH) was estimated to be approximately 7.24 eV. All force constants of Be2H+ and BeH+ have been computed. Using SCF results, the Be2H? was found to be unstable. |