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About An Overview of Computational Chemistry
This document provides an overview of computational chemistry and the theoretical foundations underlying different computational methods. It discusses: 1) Theoretical chemistry uses mathematical descriptions to model chemistry, while computational chemistry uses computer programs and models to study chemical problems. Approximations are necessary as exact solutions are not possible. 2) Computational chemistry can calculate properties like energies, structures, vibrational frequencies, and reaction paths and barriers. The most common methods are molecular mechanics, semi-empirical methods, ab initio methods, and density functional theory. 3) Setting up quantum mechanical calculations requires defining the Hamiltonian and using approximations like the Born-Oppenheimer approximation to separate nuclear and electronic motions due to their different timescales. The
Detailed Information
| Author: | ['Ravindramn7'] |
|---|---|
| Publication Year: | 2014 |
| Pages: | 19 |
| Language: | English |
| Format: | |
| Price: | FREE |
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