Binding Energies for Silicon Hydrides

Greeff and Lester have carried out VQMC and DQMC calculations for a number of silicon hydride species SiH ( = 1-4), Si2, Si2Hg, and 8)2 Hg. The core electrons for Si were eliminated with use of a standard pseudopotential. The QMC calculations were carried out with importance sampling using a trial function composed of a single-determinant SCF function multiplied by a Jas-trow function of the type developed by Schmidt and Moskowitz. The statistical uncertainties in the energies determined were lower than 1.0 kcal/mol. 

The calculated energies of atomization and the bond energies were found to be in good agreement with experimental measurements. Table 3 lists bond energies determined by VQMC and DQMC, together with experimental values. ° °  

The results, in terms of the constants R, (o, (0 x a, and 0, are listed in Table 4 along with values from calculations of other types and values derived 

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C. W. Greeff and W. A. Lester, /. Chem. Phys., 106, 6412 (1997). Quantum Monte Carlo Binding Energies for Silicon Hydrides. 

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