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"pen and paper" methods, pen recorder or computerized data station with a VDU.
In these ways, quantum chemists investigate chemical phenomena.
- In reactions, quantum chemistry studies the ground state of individual atoms and molecules, the excited states, and the transition states that occur during chemical reactions.
- On the calculations: quantum chemical studies use also semi-empirical and other methods based on quantum mechanical principles, and deal with time dependent problems. Many quantum chemical studies assume the nuclei are at rest (Born–Oppenheimer approximation). Many calculations involve iterative methods that include self-consistent field methods. Major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems, and increasing the size of large molecules that can be processed, which is limited by scaling considerations—the computation time increases as a power of the number of atoms.