Article Sidebar
Published:
Jan 21, 2005Keywords:
Ab initio Hydrides Structures Energetics Vibrational spectra
Article Details
Issue
Section
Articles
Copyright for articles published in this journal is retained by the journal.
SAJChem applies the Creative Commons Attribution (CC BY) license to manuscripts we publish. This license was developed to facilitate open access – namely, free immediate access to, and unrestricted reuse of, original works of all types. Under this license, authors agree to make articles legally available for reuse, without permission or fees, for virtually any purpose. Anyone may copy, distribute or reuse these articles, as long as the author and original source are properly cited.
Main Article Content
The Properties of Some Simple Covalent Hydrides: An <i>Ab Initio</i> Molecular Orbital Study
Abstract
Some properties of the monomeric binary hydrides of the elements of the first two rows of the periodic table have been determined using ab initio molecular orbital theory. The properties in question are the energetic, structural, electronic, topological and vibrational characteristics. In general, a gradual convergence towards the experimental values of these properties with systematic extension of the basis set has been observed. Thewell-known periodic trends in most of the properties have been confirmed. This study serves as a calibration set of data for an exhaustive search for the properties of the dimers of the hydrides, and for all the 1:1 binary complexes formed from among them, to be presented in forthcoming publications.
Key words: Ab initio, Hydrides, Structures, Energetics, Vibrational spectra
South African Journal of Chemistry Vol.58 2005: 16-24
Key words: Ab initio, Hydrides, Structures, Energetics, Vibrational spectra
South African Journal of Chemistry Vol.58 2005: 16-24
