Theoretical computations were carried out to determine the structure and molecular parameters of the BNSi molecule. The most stable isomer is found to have a BNSi linear geometry. Thermal functions as derived from the theoretical computed molecular parameters were used in the evaluation of the thermodynamic properties of BNSi from high-temperature Knudsen effusion mass spectrometric equilibrium data. From the reactions analyzed by the second-law and third-law methods, the enthalpy of formation,ΔfHo0, and of atomization, ΔaHo0, in kJ mol−1, for BNSi, were obtained as 398±16 and 1078±17, respectively.
Meloni, G., & Viswanathan, R. (1999). Experimental and theoretical investigations of the structure and the stability of the BNSi molecule. Journal Of Chemical Physics, 111(20), 9325.