Benchmark calculations of excess electrons in water cluster cavities: balancing the addition of atom-centered diffuse functions versus floating diffuse functions

2016 ◽  
Vol 18 (34) ◽  
pp. 23812-23821 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Water Cluster ◽  
Excess Electrons

Diffuse functions have been proved to be especially crucial for the accurate characterization of excess electrons which are usually bound weakly in intermolecular zones far away from the nuclei.

Efficient floating diffuse functions for accurate characterization of the surface-bound excess electrons in water cluster anions

2017 ◽  
Vol 19 (4) ◽  
pp. 2816-2825 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Water Cluster ◽  
Basis Set ◽  
Accurate Description ◽  
Cluster Anions ◽  
Excess Electrons

Efficient combination of atom-centered and floating functions in the basis set for an accurate description of excess electrons.

Supramolecular Network of Triaminotriptycene and Its Water Cluster Guest: Synthesis, Structure, and Characterization of [(tatp)4·17H2O]n

2018 ◽  
Vol 18 (3) ◽  
pp. 1629-1635 ◽  
Author(s):  
Li Liu ◽  
Yun Zhang ◽  
Xiao-Li Wang ◽  
Geng-Geng Luo ◽  
Zi-Jing Xiao ◽  
...  
Keyword(s):  
Water Cluster ◽  
Supramolecular Network

WATER CLUSTER HYDRATION OF EXCESS ELECTRONS TRAPPED IN CHARGE POCKETS ON MOLECULAR SURFACES

2007 ◽  
Vol 06 (03) ◽  
pp. 611-619 ◽  
Author(s):  
A. F. JALBOUT ◽  
R. DEL CASTILLO
Keyword(s):  
Water Cluster ◽  
Negative Charge ◽  
Positive Charge ◽  
Water Molecules ◽  
Hydrogen Atoms ◽  
Molecular Surfaces ◽  
Oh Groups ◽  
Small Water ◽  
Excess Electrons ◽  
The Stability

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 ( H 2 O )3 cluster to increase the stability of the resulting dipole-bound anion.

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