Arrhenius Equation Research Paper

Arrhenius equation is a mathematical expression which illustrates the effect of temperature on the rate of a chemical reaction and is used to calculate reaction-rate constants\cite{logan}. In the equation, we have $k$ as the reaction-rate constant, R as the thermodynamic gas constant, A as the pre-exponential factor, E$_a$ as the activation energy and finally $T$ as the absolute temperature. Generally, the equation is represented in exponential form: \begin{equation} k = A \exp[-E_a/RT] \end{equation} It clearly shows that a small increase in temperature would result in a remarkable increase in the magnitude of the reaction-rate constant. The numerical constant A and E$_a$ were derived by collision and transition-state theories of the reactions where E$_a$ represents the energy of activation, measured in kJ mol$^{-1}$. $"A"$ represents the frequency at which atoms react during the chemical reaction and is dimensionless.

Half-life is defined as the amount of time a compound takes to reduce itself to half of it's initial

Typically, the energy level of stable molecules are low, consequently determining the lowermost energy value of the molecule and attesting the position of the molecule to a stationary point on a potential energy surface(PES) is the primary objective in this step. PES is a mathematical correlation between different molecular geometries and the equivalent single point energies. These values are commonly denoted in a three-dimensional graph in which the bond angle, bond distance and the Hartree-Fock energy value represent the three dimensions of the graph. Geometry optimizations are usually accomplished at the density functional theory(DFT) level as they possess the analytical