Electronic structure of X2 Y3 molecules (X = B, Al, Ga; Y = O,S): a theoretical study

Jemmis, Eluvathingal D. ; Subramanian, G. ; Santosh Kumar, S. ; Leszczynski, Jerzy (1995) Electronic structure of X2 Y3 molecules (X = B, Al, Ga; Y = O,S): a theoretical study Proceedings of the Indian Academy of Sciences - Chemical Sciences, 107 (4). pp. 423-429. ISSN 0253-4134

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Official URL: http://www.ias.ac.in/j_archive/chemsci/107/4/423-4...

Related URL: http://dx.doi.org/10.1007/BF02840798

Abstract

Ab initio molecular orbital and density functional theory calculations on X2Y3 (X = B, Al,Ga; Y = O,S) indicate a bent structure with C2v symmetry to be the preferred arrangement for B2 O3, B2 S3 and Al2S3. In contrast, the linear isomer is favoured for Al2 O3 and Ga2 O3. These are in agreement with the experimentally observed structures. The electronegativity difference between X and Y, the MO patterns and the ionic nature of the bonding explain variations in the molecular structure. The results from the two theoretical approaches (MP2/6-31G and Becke3LYP/6-311 +G level) are comparable.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Ab initio MO Theory; Density Functional Theory; X2 Y3 Molecules
ID Code:13586
Deposited On:12 Nov 2010 15:18
Last Modified:16 May 2016 22:44

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