Methane, reactivity index

Primarily, to calculate the reactivity index at the ground state of both the closed systems methane (CH4) and benzene (CgHg) along with their chlorine-substituted compounds are chosen because methane and benzene is the doorway of the understanding of the properties of larger aliphatic and aromatic compound, respectively. A systematic substitution of hydrogen for both the moieties (methane and benzene) by chlorine was performed to get all the chlorine-substituted products until CCI4 and CeCl, respectively. At first, those molecules are optimized with DPT at their neutral state and as well as cationic and anionic forms. The reactivity index values and the relative reactivity indices for individual centers of the series of chlorine-substituted methane and benzene-related compounds were computed. These molecules with the optimized structure were then subjected to the weak electric field to get the response function, followed by Cl calculation with... 

Reactivity Index and Polarizability Calculation for Methane (CH4) Series... 

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