The Basics of Covalent Bonding
Jeffrey R. Reimers and George B. Bacskay Department of Chemistry, University of Sydney, Sydney, NSW 2006, AUSTRALIA Sture Nordholm Department of Physical Chemistry, Goeteborg University, S-41296 Goeteborg , SWEDEN
Note:	This program is out of print, but is available for free download by Journal of Chemical Education subscribers. Go to the download page.
Through a study of the hydrogen atom, hydrogen molecule ion, and hydrogen molecule, The Basics of Covalent Bonding explores the basic principles of atomic structure and covalent chemical bonding. The range and diversity of the problems addressed and the extensive set of help-pages make the program a suitable pedagogical aid at both introductory and advanced levels of undergraduate study. The H atom module explores concepts such as quantization, energy levels, electronic spectrum, orbitals (that can be displayed in a number of ways), and the relationship between the quantum and semiclassical Bohr-Sommerfeld descriptions of electronic structure. Screens from The Basics of Covalent Bonding The section on H2+ introduces molecular orbitals and electron delocalization. It explores the effect of electron delocalization on the energy of the molecule and its importance in understanding the mechanism of covalent bonding. This is accomplished by analyzing the energies and wave functions that are calculated in a minimal basis of 1s atomic orbitals. The H2 module is a natural extension of the H2+ module. It introduces concepts such as the Pauli exclusion principle, viz. antisymmetry requirement, electron spin, electron correlation, as well as the possibility of constructing molecular wave functions directly from atomic orbitals, as in Valence Bond Theory, or from molecular orbitals. The molecular segments of the program also enable the graphical display of the computed potential energy curves, molecular orbitals, and one- and two-electron electron densities. For additional information see the related article, The Mechanism of Covalent Bonds, in the December 1997 issue of JCE. Hardware and Software Requirements   Computer  CPU RAM Drives Graphics Free Disk Space System Software Other   The Basics of Covalent Bonding MS-DOS compatible  80486 or higher with math coprocessor 640 KB  Hard disk, 3.5-in. high-density floppy drive  VGA or better 1 MB  MS-DOS or IBM PC-DOS 5.0 or higher  Mouse DNA Sequencing MS-DOS compatible  80386 or higher or Pentium 640 KB  Hard disk, 3.5-in. high-density floppy drive VGA or better  0.5 MB  MS-DOS or IBM PC-DOS 5.0 or higher --  Series B MS-DOS compatible 80286 or higher 640 KB Hard disk, 3.5-in. high-density floppy drive VGA or better (varies by program) MS-DOS or IBM PC-DOS 5.0 or higher --

First Published: December 1997

Citation: Reimers, J. R.; Bacskay, G. B.; Nordholm, S. . The Basics of Covalent Bonding J. Chem. Educ. Software 10B2

Keywords: Lecture Aid; Computer Room; General; Physical; Atomic orbital ; Covalent Bonding; Hydrogen

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Last Updated: April 26, 2001 Created: November 13, 1997	Created by: N. S. Gettys Comments to: jceonline@chem.wisc.edu
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