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Benchmark-Quality Atomization Energies for BeH and BeH₂.

Monica Vasiliu¹, Kirk A Peterson², David A Dixon¹

¹Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.

Journal of Chemical Theory and Computation

|January 20, 2017

Summary

Accurate total atomization energies for beryllium hydride (BeH) and beryllium dihydride (BeH2) were computed. These precise calculations provide reliable thermochemical data for these simple beryllium compounds.

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Area of Science:

Computational chemistry
Quantum chemistry
Theoretical chemistry

Background:

Beryllium hydrides are simple inorganic compounds with limited experimental thermochemical data.
Accurate theoretical calculations are crucial for understanding their properties.

Purpose of the Study:

To accurately calculate the total atomization energies (TAEs) for BeH and BeH2.
To provide highly reliable thermochemical data for these molecules.

Main Methods:

Utilized the Feller-Peterson-Dixon approach for high-accuracy calculations.
Employed coupled cluster methods, including CCSD(T), CCSDT, and CCSDTQ, extrapolated to the complete basis set limit.
Included scalar relativistic and diagonal Born-Oppenheimer corrections.
Incorporated accurate zero-point energies.

Main Results:

Calculated TAE for BeH at 0 K is 47.7 kcal/mol.
Calculated TAE for BeH2 at 0 K is 140.0 kcal/mol.
Achieved accuracy better than ±1 kcal/mol, with a final error of at most ±0.3 kcal/mol.

Conclusions:

The study provides the most accurate theoretical total atomization energies for BeH and BeH2 to date.
These results serve as benchmark data for future theoretical and experimental studies on beryllium hydrides.