A further step towards the practical application of quantum computing in chemistry

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.

Chemistry of CompoundsA chemical compound is a substance made up of two or more different elements that are chemically bonded together. When elements combine to form compounds, their atoms rearrange, resulting in new physical and chemical properties distinct from those of the individual elements.Science and Engineering Practices (SEP): Analyzing and Interpreting DataScientists create models of compounds to show how atoms bond and how molecular shapes affect their properties. Scientists can...

The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:

The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as

If a reaction has a small equilibrium constant, the equilibrium position favors the reactants. In such reactions, a negligible change in concentration may occur if the initial concentrations of reactants are high and the Kc value is small. In such circumstances, the equilibrium concentration is approximately equal to its initial concentration.  This estimation can be used to simplify the equilibrium calculations by assuming that some equilibrium concentrations are equal to the initial...

It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.