GEOMETRY OF $B_{2}O_{3}$ MOLECULE BY ALL VALENCE ELECTRON INDO CALCULATIONS
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Date
1972
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Publisher
Ohio State University
Abstract
On the basis of the assignment of infrared spectra in a solid argon matrix, Sommer, et $al.^{1}$, and Weltner and $Warn^{2}$ proposed the $C_{2v}$ V-structure for the $B_{2}O_{3}$ molecule. However, the interbond angle $\varphi$ could not be determined from such considerations, and values of $\varphi$ of 120 $degrees^{2}$ and of 95 to 150 $degrees^{1}$ seemed compatible with the assignment of the infrared spectra. In order to find the value of $\varphi$ by theoretical methods, a series of all valence electron SCF MO calculations in the INDO approximation were made, assuming bondlengths as suggested by Weltner and Warn and with interbond angle $\varphi$ varying from 90 to 180 degrees. An energy minimum is found to occur for $\varphi = 102$ degress. Since the accuracy of the assumed bondlengths is uncertain, results of similar calculations with different bondlengths and the value of $\varphi$ at which minimum energy occurs will be reported to show the sensitivity of the value of $\varphi$ to the assumed bondlengths. Results for the relative energetic stability of the $C_{2v}$ V-structure, as compared to alternative structures proposed, will also be presented. Results of maximum overlap method calculations will be presented in order to provide a rationale for understanding physically the results of INDO calculations.
Description
$^{1}$ A Sommer, D. White, M.J. Linevsky and P.E. Mann, J. Chem. Phys. 38, 87 (1963). $^{2}$ W. Weltner, JR. and J.R.W. Warn, J. Chem. Phys. 37, 292 (1962).""
Author Institution: Chemistry Department, Howard University
Author Institution: Chemistry Department, Howard University