Assessment of density functional methods for calculating thermochemistries of Si-H-Cl compounds
- Los Alamos National Lab., NM (United States)
The performance of the gradient-corrected BLYP density functional and the hybrid B3LYP functional has been studied in calculations of bond energies of Si-H-Cl containing molecules involved in thermal chemical vapor deposition processes of silicon. Calculated atomization energies using the BLYP and B3LYP functionals are in better agreement with experiment (typically within 10 kcal/mol) compared to more computationally demanding methods such as MP4. Comparisons are also made with more accurate theoretical methods including corrected MP4 approaches. While predictions of thermochemical properties for second-row compounds from BLYP approaches are slightly less accurate than for first-row compounds, these techniques still represent a promising approach of obtaining theoretical estimates for thermochemical properties. 37 refs., 6 tabs.
- OSTI ID:
- 196628
- Journal Information:
- Journal of Physical Chemistry, Vol. 100, Issue 1; Other Information: PBD: 4 Jan 1996
- Country of Publication:
- United States
- Language:
- English
Similar Records
BAC-MP4 predictions of thermochemistry for the gas-phase tin compounds in the Sn-H-C-Cl system.
Assessment of modified G2 theories and density functional theories for molecules containing third-row atoms Ga-Kr.