Benchmark-Quality Atomization Energies for BeH and BeH2
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- 作者：Monica Vasiliu ; Kirk A. Peterson ; David A. Dixon
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2017
- 出版时间：February 14, 2017
- 年：2017
- 卷：13
- 期：2
- 页码：649-653
- 全文大小：225K
- ISSN：1549-9626
文摘
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.