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

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• 作者：Xue Bai ; Qiancheng Zhang ; Jucai Yang ; Hongmei Ning
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：September 20, 2012
• 年：2012
• 卷：116
• 期：37
• 页码：9382-9390
• 全文大小：571K
• 年卷期：v.116,no.37(September 20, 2012)
• ISSN：1520-5215

文摘

The structures and energies of neutral and charged monomethylated arsenic species CH₃As_n^(鈭?,0,+1) (n = 1鈥?) 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 CH₃As_n have been evaluated. And there are odd鈥揺ven alternations in both electron affinities and ionization potentials as a function of size of CH₃As_n. The dissociation energies of CH₃ from neutral CH₃As_n and their ions have been calculated to examine relative stabilities. The results characterized the odd-numbered neutral CH₃As_n as more stable than the even-numbered systems, and the even-numbered cationic CH₃As_n⁺ as more stable than the odd-numbered species with the exception of n = 1. The dissociation energy of CH₃As⁺ is the maximum among all of these values. There are no odd鈥揺ven alternations for anionic CH₃As_n^{鈥?/sup> with n 鈮?7.}