Questions Science and Education

What is quantum chemistry?


Swati Jobin

Wake up with a purpose

Quantum chemistry is an integral part of chemistry which primarily deals with the application of quantum mechanics. Quantum mechanics applications are focussed in different experiments of chemical systems along with their physical models. Quantum chemistry profoundly deals with the study of molecules or which it is also termed as molecular mechanics. If you want to have a vast knowledge of the matter, it is essential to have the experience of their molecular compositions. 

 Quantum mechanics are based on two main aspects:  wave-particle duality which deals with the detailed study of electrons which are tiny microscopic objects having the properties of both waves and particles. The other one is the quantum mechanical model which deals with the study of energy, atoms, and molecules. If you want to have an idea on the structure and properties of the periodic table as well as the molecular structure and spectroscopic behaviors of various matters, you should know the Quantum Chemical theories. 

 Experimentation with quantum chemistry:

When there is a situation of testing with quantum chemistry, the experts are highly required to depend on spectroscopy as it is the primary information system which deals with the quantization of energy to obtain the molecular scale. There are many methods for spectroscopy among which the mostly applied ones are nuclear magnetic resonance (NMR) spectroscopy,  scanning probe microscopy and infra-red (IR) spectroscopy.

When it comes to the theoretical field, quantum chemistry is required to calculate the molecules and atoms of the substances to produce discrete energies. This is also as, the computational chemistry. The overall calculation is done through computerization as manual applications may harm the human body by its polyatomic species. Thus, it is evident that quantum chemistry is extensive experimentation of both theories and practical testing. 

Quantum Chemistry enables the path to study some things like  Geometry of a molecule,  Reaction barrier height, Dipole moment,  Vibrational frequencies,  Energy of reaction,  IR spectra,  Free energy,  NMR spectra  Reaction rate,  Partition function, etc.  

Being a branch of theoretical chemistry, Quantum Chemistry applies various mathematical calculations and properties to describe the fundamental properties of the molecules as well as the atoms. The whole system of the features is determined by the wave function that is computerized to describe the electronic structure of the atoms and molecules. Scientist Erwin Schrödinger was the first person to analyze the exact shape and look of an electron in 1925. Electrons are wave-like particles which are located in the nucleus of the atom revolving around. This was the first time when the equation model on quantum particles was formulated, and quantum chemistry came into existence.

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