Quantum chemistry Definition and 36 Discussions

Quantum chemistry, also called molecular quantum mechanics, is a branch of chemistry focused on the application of quantum mechanics to chemical systems. Understanding electronic structure and molecular dynamics using the Schrödinger equations are central topics in quantum chemistry.
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, nuclear magnetic resonance (NMR) spectroscopy, and scanning probe microscopy. Quantum chemistry studies the ground state of individual atoms and molecules, and the excited states, and 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.

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