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| CATEGORIES ABOUT COMPUTATIONAL CHEMISTRY | |
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Computational chemistry is a branch of Chemistry that uses computers to assist in solving chemical problems. It uses the results of Theoretical Chemistry , incorporated into efficient Computer Program s, to calculate the structures and properties of Molecule s and solids. While its results normally complement the information obtained by chemical Experiment s, 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 , Electron ic Charge Distribution s, Dipole s and higher Multipole Moment s, 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 increases rapidly with the size of the system being studied. That system can be a single molecule, a group of molecules or a solid. The methods are thus based on theories which range from highly accurate, but are suitable only for small systems, to very approximate, but suitable for very large systems. The accurate methods are used called Ab Initio methods, as they are based entirely on theory from first principles. The less accurate methods are called empirical or semi-empirical because some experimental results, often from atoms or related molecules, are used along with the theory. HISTORY Building on the founding discoveries and theories in the and E. Bright Wilson’s 1935 ''Introduction to Quantum Mechanics – with Applications to Chemistry'', Eyring , Walter and Kimball's 1944 ''Quantum Chemistry'', Heitler’s 1945 ''Elementary Wave Mechanics – with Applications to Quantum Chemistry'', and later Coulson 's 1952 textbook ''Valence'', each of which served as primary references for chemists in the decades to follow. With the development of efficient 3: 37. Abstracts of many earlier developments in ab initio theory have been published by Schaefer. 5 |
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