Probing the Electronic Structures and Properties of Neutral and Charged Monomethylated Arsenic Species (CH3Asn(−1,0,+1), n = 1–7) Using Gaussian-3 Theory

Abstract

The structures and energies of neutral and charged monomethylated arsenic species CH(3)As(n)((-1,0,+1)) (n = 1-7) have been systematically investigated with the Gaussian-3 (G3) method. The ground-state structures of monomethylated arsenic species including the neutrals and the ions are vertex-methylated type. The lowest-energy structures of neutral methylated arsenic species and their ions can be viewed as being derived from corresponding to neutral and ionic arsenic clusters, respectively. The reliable electron affinities and ionization potentials of CH(3)As(n) have been evaluated. And there are odd-even alternations in both electron affinities and ionization potentials as a function of size of CH(3)As(n). The dissociation energies of CH(3) from neutral CH(3)As(n) and their ions have been calculated to examine relative stabilities. The results characterized the odd-numbered neutral CH(3)As(n) as more stable than the even-numbered systems, and the even-numbered cationic CH(3)As(n)(+) as more stable than the odd-numbered species with the exception of n = 1. The dissociation energy of CH(3)As(+) is the maximum among all of these values. There are no odd-even alternations for anionic CH(3)As(n)(-) with n ≤ 7.