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.