Abstract
The equilibrium structure, harmonic force field and vibrational spectra of borane diammine, BH(NH 2) 2, have been investigated with the aid of SCF, MP2 and QCISD methods, applying a basis set of DZ + P quality. The effects of a larger basis set (TZ + 2P) including diffuse and higher order polarization functions on the computed molecular structure, harmonic force constants, vibrational frequencies and infrared band intensities of BH(NH 2) 2 have also been studied at the SCF as well as the MP2 level of approximation. The vibrational analysis of BH(NH 2) 2 and several of its isotopomers has been carried out using the GF matrix method. The predicted frequency for NH 2 wagging is very sensitive to the method of calculation; however, the predicted band intensity remains nearly unaffected.
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