Experimental and theoretical investigations of the structure and the stability of the BNSi molecule

摘要

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, #DELTA#_fH_0~o, and of atomization, #DELTA#_aH_0~o, in kJ mol~(-1), for BNSi, were obtained as 398+-16 and 1078+-17, respectively.