Explorations in Computational Science: Mathematica Chemistry

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Explorations in Computational Science
Mathematica Chemistry
Presenters Robert R. Gotwals, Jr.
(Bob2) Shodor Education Foundation
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Session Overview

• Short overview of Mathematica
• Hands-on
• Goal -gt construct an entire notebook to calculate
  and visualize molecular orbitals
• 1s, 2s, 2p
• sigma and pi bonding, antibonding

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Mathematica Overview

• Description

Mathematica is a general software system for
mathematical calculations and other applications.
It is categorized as a symbolic algebra
computing tool (along with MatLab, MathCAD,
LiveMath, etc.) It is the premier software
system for handling numerical, symbolic, and
graphical computations. A high-level programming
language has been built-in, for fast and
accurate solutions to technical problems. The
program can be used as a visualization and sound
generation system for functions and data, as a
modeling and data analysis environment, or as a
system for representing knowledge. The Notebook
feature allows the user to create interactive
documents that mix text and animated graphics
with active formulas. The program is used
globally by engineers, scientists, financial
analysts, researchers, and students for technical
computing.
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Mathematica Overview

• Pros
• Extremely powerful mathematical capabilities
• Extremely powerful graphics (scientific
  visualization package)
• Can create notebooks that integrate text-based
  readings, instructional graphics, mathematics and
  visualized results
• WYSIWYG mathematics
• Requires explicit understanding of computational
  algorithms
• Cons
• Longer learning curve than STELLA or Excel
• Requires explicit understanding of computational
  algorithms
• Be a NCSLP pioneer! Use Mathematica for your
  module!

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Hands-on Activity

• Construct an entire Mathematica notebook that
  includes
• Headers, sub-headers, readings
• Downloaded graphics
• Mathematical equations
• Visualizations of molecular orbitals