Benchmark-Quality Atomization Energies for BeH and BeH2

摘要

The total atomization energies for BeH and BeH2 have been calculated using the Feller-Peterson-Dixon approach to better than +/-1 kcal/mol. The calculations are based on CCSD(T) all-electron calculations extrapolated to the complete limit, and CCSDT and CCSDTQ corrections are included. A scalar relativistic correction and a diagonal Born-Oppenheimer correction are included. Accurate zero-point energies are used. The total atomization energies at 0 K are 47.7 kcal/mol for BeH and 140.0 kcal/mol for BeH2 with error of at most +/-0.3 kcal/mol.