COMPUTATIONAL CHEMISTRY: THE NEW AREA OF RESEARCH

COMPUTATIONAL CHEMISTRY: THE NEW AREA OF RESEARCH

Computaional chemistry plays a major role in the area of research in chemistry specifically now a days. What is computaional chemistry question aries. It is the bridge between experimental chemistry and theoritical chemistry.For example the Schrodinger's wave equation for many electron system can not be solved.Similarly most of the quantum chemistry calculations can't be solved manualy.So we taComputational chemistry is a branch of chemistry that uses the results of theoretical chemistry incorporated into efficient computer programs to calculate the structures and properties of molecules and solids, applying these programs to complement the information obtained by actual chemical experiments, predict hitherto unobserved chemical phenomena, and solve related problems. 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 term computational chemistry is also sometimes used to cover any of the areas of science that overlap between computer science and chemistry. Electronic configuration theory is the largest subdiscipline of computational chemistry.ke the help of different softwares to solve such problems by taking different approximations.

By:Prof.P.G.R.Achary

Asst.Professor

REC,Bhubaneswar,Orissa(INDIA)751017