Computati onal Insights of Gas Phase Cluster Ion s: Chloride Ion w ith (CH۴-m Clm) (m=۰-۴)

The i nterest in gas phase ion-molec ule complexes has p roduced in recent years a large result on binding energies and affinity scales. Suc h in the case, the bond energies forthe cluster ions of halides ion X- w ith organic molecules would give the funda mental information about structures, thermochem ical stabilities, binding energies, and charge transfer of complexes [۱-۴]. The s tudy of s mall haloal kanes has broad-reaching implica tions in th e understanding of atmospheric chemistry. Methane, CH۴, is abundantat mid stratospheric levels, while CH۳Cl is one of the most abundant haloge nated methane in nat ure. The relative strengths of carbon-halogen bonds also have other important atmosp heric conse quences. In this st udy we performed density-functional-theory (DFT) and higher levels of ab initio c alculations on Cl- with methane and chlor omethanes (CH۴- m Clm ) (m=۰-۴) to assess the experim ental bond energies. All calculations have been carrie d out by usi ng the Gauss ian ۹۸ program.

کلیدواژه ها:

Halo methanes ، Calculation Study ، Basis Set ، Interaction Energy ، Halide Ion