Overview of Molecular Quantum Mechanics

 

            Quantum chemistry is a periphery sandwiched between physics and chemistry. Vital offerings have been effected by scientists composed of both Physics and Chemistry. There is an overlap of Physical Chemistry, Molecular Physics as well as atomic Physics and this domain explores the chemical phenomena with the input from quantum Physics. In the recent past it is referred as Computational Chemistry that is the application of quantum mechanics to obtain the solution for macro/micro molecules originating from Chemistry.

 

Investigation of structural characteristics of micro and macro molecules, chemical reaction pathways along with their energy at each stage are accomplished through statistical quantum mechanics leading to the novel study referred as molecular quantum mechanics. Different transformations of Mathematics and approximations are utilized to elucidate the vital famous Schrödinger wave equation in three dimension. This provide a better insight of a chemical system not only related to structure of the molecule also to reveal the mechanisms of reaction of systems which are under investigation.  

 

Quantum molecular investigations are subjected to systems which are either in the gas environment or solvent environment or both. This in turn enable the researcher to evaluate the suitable environment for bioactivity or the characteristics.

Many characteristics of compounds like effect of substituents, structure of chemical species, energy of system, analysis of best confirmer, bond dissociation energy extra are evaluated either in the ground state or state of excitation. In addition to that experimental findings are correlated with theoretical magnitudes to get better understanding of the system. Above all it laid a strong platform for the geometrical features of chemical species which have not been synthesized and provide best results where synthesis is not possible.