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Kmonodim, a Program for the Numerical Solution of the One-Dimensional Schödinger Equation

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Celestino Angeli , Stefano Borini and Renzo Cimiraglia

Dipartimento di Chimica , Università di Ferrara, 44100 Ferrara, Italy

J. Chem. Educ., 2005, 82 (5), p 795

DOI: 10.1021/ed082p795

Publication Date (Web): May 1, 2005

Section:

History, Education, and Documentation

Abstract

A simple algorithm for the numerical solution of the SchrÃ¶dinger equation for a one-dimensional problem with a generic potential and its practical implementation in a computer program (called Kmonodim) is presented. This approach allows the study of bound states and can be used in a laboratory course of quantum chemistry to study simple model problems or real systems for which analytical solutions cannot be obtained. The Kmonodim program is written using the C++ and Fortran languages: the management of the input and output data is performed through a graphical user interface (GUI) written using the QT/KDE libraries of the Linux KDE graphical client. The program is freely distributed under the GNU General Public License.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Chemical Education Research

Keywords (Subject):

Quantitative Analysis

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Received: August 03, 2009

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Kmonodim, a Program for the Numerical Solution of the One-Dimensional Schödinger Equation

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Toward the Development of Molecular Wires: A Terpyridine Spacer Containing Polyferrocenylalkyne Linkages

Computational Studies for Reduced Graphene Oxide in Hydrogen-Rich Environment

Economical Pt-Free Catalysts for Counter Electrodes of Dye-Sensitized Solar Cells

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