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The computer systems available for molecular modeling are described, along with a discussion of a molecular modeling program created and supported by computational techniques for the first-semester general chemistry course. Various exercises are listed, which direct the learner from a beginner's course in software practice to more complex discovery exercises.

Byline: Paul Caylor McKinney (1) Keywords: Schrodinger equation; eigenfunctions; eigenvalues; Green's function; WKB approximation; central field power potential Abstract: The bound states of the generalized Schrodinger equation system with radial potential energy V(r) = -V .sub.0(r/a .sub.0).sup.2I1/2-2, 0 a$? I1/2 a$? 1, are described. The solutions of the differential equation are related to the functions for the bound state problem with I1/2 aY= 1. The Green's function is constructed as well as its first iteration, the traces of both functions are calculated, and an upper and lower bound for the ground state is established. A WKB-like approximate solution for the eigenvalues and eigenfunctions is derived. Author Affiliation: (1) Department of Chemistry, Wabash College, P.O. Box 352, Crawfordsville, IN, 47933-0352, USA Article History: Registration Date: 09/10/2004

Byline: Paul Caylor McKinney (1) Keywords: Schrodinger equation; eigenfunctions; eigenvalues; Green's function; WKB approximation; central field power potential energy Abstract: The solution of a generalized non-relativistic Schrodinger equation with radial potential energy V(r)=V .sub.0(r/a .sub.0).sup.2I1/2-2 is presented. After reviewing the general properties of the radial ordinary differential equation, power series solutions are developed. The Green's function is constructed, its trace and the trace of its first iteration are calculated, and the ability of the traces to provide upper and lower bounds for the ground eigenvalue is examined. In addition, WKB-like solutions for the eigenvalues and eigenfunctions are derived. The approximation method yields valid eigenvalues for large quantum numbers (Rydberg states). Author Affiliation: (1) Department of Chemistry, Wabash College, P.O. Box 352, Crawfordsville, IN, 47933-0352, USA Article History: Registration Date: 09/10/2004