Vijay, Amrendra and Sathyanarayana, DN (1996) Theoretical investigation of equilibrium structure, harmonic force field and vibrational spectra of borane diammine: effects of basis set and electron correlation. In: Journal of Molecular Structure, 375 (1-2). pp. 127-141.
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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.
|Item Type:||Journal Article|
|Additional Information:||Copyright of this article belongs to Elsevier.|
|Department/Centre:||Division of Chemical Sciences > Inorganic & Physical Chemistry|
|Date Deposited:||09 Mar 2007|
|Last Modified:||19 Sep 2010 04:34|
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