Theoretical investigation of equilibrium structure, harmonic force field and vibrational spectra of borane diammine: effects of basis set and electron correlation

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.

PDF Theoretical_investigation.pdf Restricted to Registered users only Download (1MB) | Request a copy

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.

Item Type:	Journal Article
Publication:	Journal of Molecular Structure
Publisher:	Elsevier
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
URI:	http://eprints.iisc.ac.in/id/eprint/9649

Actions (login required)

View Item