Journal of Physical Chemistry A, Vol.101, No.5, 913-918, 1997
Theoretical Calculation of Thermochemistry for Molecules in the Si-P-H System
Ab initio molecular orbital calculations have been performed on species belonging to the Si-P-H system. These computations have been coupled to a bond additivity correction procedure to obtain heats of formation for 27 species. The Si-P single bond energy was found to be nominally about 300 kJ/mol, which is somewhat weaker than a Si-Si single bond. Multiple bond character in Si-P was found to be relatively weak.
Keywords:ENERGIES