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Название: Computing Methods in Quantum Organic Chemistry
Автор: Greenwood H.H.
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems. It involves heavy interplay of experimental and theoretical methods:
Experimental quantum chemists rely heavily on spectroscopy, through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy and nuclear magnetic resonance (NMR) spectroscopy.
Theoretical quantum chemistry, the workings of which also tend to fall under the category of computational chemistry, seeks to calculate the predictions of quantum theory as atoms and molecules can only have discrete energies; as this task, when applied to polyatomic species, invokes the many-body problem, these calculations are performed using computers rather than by analytical "back of the envelope" methods, pen recorder or computerized data station with a VDU.