Water cluster hydration of excess electrons trapped in charge pockets on molecular surfaces

被引:1
|
作者
Jalbout, A. F. [1 ]
del Castillo, R. [1 ]
机构
[1] Univ Nacl Autonoma Mexico, Inst Quim, Mexico City 04510, DF, Mexico
来源
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2007年 / 6卷 / 03期
关键词
excess electron traps; ab initio; extended molecular surfaces; vertical detachment energy; water trimer; charge pockets;
D O I
10.1142/S0219633607003222
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
In this paper, we explore the possibility of a small water cluster composed of three water molecules in forming stable dipole-bound anions with molecular surfaces. Our recent results show that charge pockets on surfaces can form by which OH groups situated on one side of the surface (that create hydrogen bonded networks) coupled to the hydrogen atoms on the opposite side of a surface can form positive charge pockets that attracts negative charge. These charge pockets from the molecular surfaces can align with the dipole moment generated by the small (H2O)(3) cluster to increase the stability of the resulting dipole-bound anion.
引用
收藏
页码:611 / 619
页数:9
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