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Sunday, 3 July 2011

Computational chemistry

Computational chemistry


Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the well-known fact that apart from relatively recent results concerning the hydrogen molecular ion (see references therein for more details), the quantum n-body problem cannot be solved analytically, much less in closed form. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
Examples of such properties are structure (i.e. the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge distributions, dipoles and higher multipole moments, vibrational frequencies, reactivity or other spectroscopic quantities, and cross sections for collision with other particles.
The methods employed cover both static and dynamic situations. In all cases the computer time and other resources (such as memory and disk space) increase rapidly with the size of the system being studied. That system can be a single molecule, a group of molecules, or a solid. Computational chemistry methods range from highly accurate to very approximate; highly accurate methods are typically feasible only for small systems. Ab initio methods are based entirely on theory from first principles. Other (typically less accurate) methods are called empirical or semi-empirical because they employ experimental results, often from acceptable models of atoms or related molecules, to approximate some elements of the underlying theory.

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