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Introduction to Quantum chemistry

Quantum chemistry is a field of chemistry whose main focus is the application of quantum mechanics in physical experiments and models of chemical systems. It occupies heavy interplay of the theoretical/ hypothetical and experimental methods:

  • Experimental quantum chemists depend heavily on spectroscopy, from which information concerning the quantization of energy on a molecular scale can be obtained. General techniques are nuclear magnetic resonance (NMR) spectroscopy and infra-red (IR) spectroscopy.
  • Theoretical quantum chemistry is the workings of which also be likely to fall under the group of computational chemistry, seek to calculate the predictions of quantum theory; same as this task, when applied to polyatomic species, it invokes the many-body problem, these calculations are performed with computers rather than by analytical " paper and pen " methods.

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In these ways, the quantum chemists investigate chemical phenomena.

  • In reactions, the quantum chemistry studies the ground state of each molecules and atom, the excited states, and the transition states that take place during chemical reactions.
  • On the calculations: quantum chemical studies also use semi-empirical and methods other than this based on quantum mechanical principles and deal with the problems that are dependent on time. Various quantum chemical studies assume the nuclei are at rest (Born-Oppenheimer approximation). Various calculations involve iterative methods which including self-consistent field methods. Most important objectives of quantum chemistry including for small molecular systems, increasing the accuracy of the results and increasing the size for large molecules that can be processed, which is limited by the scaling considerations-the computation time get increased as a power of the number of atoms.

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