Chemistry C1403
The ChemGate Laboratory
Fall Semester 1997

The laboratory component of Chemistry C1403 (ChemGate) is designed to introduce students to the use of Computational Chemistry software and state-of-the-art visualization tools for solving important problems in Chemistry.

What is Computational Chemistry?

Computational Chemistry consists of a set of computational methods for investigating the properties of atoms and molecules either in isolation or interacting with one another.

Computational Chemistry Today

Although once the province of the specialized theoretical chemist, Computational Chemistry is emerging as a pivotal discipline both in the academic and industrial areas. Computational Chemistry is rapidly evolving into an essential tool for experimentalists theorists in all branches of Chemistry as well as related fields of Biochemistry, Biology, Pharmacology, Chemical Engineering, and Materials Science.

The ultimate goal of Computational Chemistry involves the integration of computer applications, modeling, and visualization into the laboratory environment. Previously, experimental chemistry and Computational Chemistry worked in separate realms.

Examples Where Computational chemistry Is Useful

• Employ modeling and simulation techniques for the design of new experiments and the testing of hypotheses.
• Model physical interactions between groups on a molecule to aid in sorting out the best synthetic strategy.

What Properties Can Be Calculated By Computational Chemistry?

• shapes - structure and geometry
• binding energies - strengths of bonds
• charge distributions - dipole, quadrapole, octapole moments
• spectra - UV, IR, NMR
• thermodynamic properties - energy, entropy, radial distribution functions
• structural and dynamic properties - viscosity, surface tension, correlation functions
• potential energy surfaces
• reaction pathways and energy barriers
• product energy distributions and reaction probabilities

Scope of Computational Chemistry

All Computational Chemistry rests on a fundamental assumption called the Born-Oppenheimer Approximation in which the motions of the electrons and atomic nuclei can be treated separately.

This leads to the following two fields of research which include many subfields:

• Electronic Structure Calculations
• Studies of Nuclear Motions in Molecules - energy minimization, simulated annealing, Monte Carlo, and molecular dynamics.