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.

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.

Synthesis, chemical, and electrochemical characterization of the [Ag13{?3-Fe(CO)4}] n? (n = 3, 4, 5) cluster anions: X-Ray structural determination of [N(PPh3)2]3 [Ag12(?12-Ag){?3Fe(CO)4}8]1

1995 ◽  
Vol 6 (1) ◽  
pp. 107-123 ◽  
Author(s):  
Vincenzo G. Albano ◽  
Francesca Calderoni ◽  
Maria Carmela Iapalucci ◽  
Giuliano Longoni ◽  
Magda Monari ◽  
...  
Keyword(s):  
Electrochemical Characterization ◽  
Structural Determination ◽  
Cluster Anions ◽  
X Ray

Thermal effects on energetics and dynamics in water cluster anions (H2O)n−

2012 ◽  
Vol 136 (9) ◽  
pp. 094304 ◽  
Author(s):  
Ryan M. Young ◽  
Margaret A. Yandell ◽  
Sarah B. King ◽  
Daniel M. Neumark
Keyword(s):  
Thermal Effects ◽  
Water Cluster ◽  
Cluster Anions

Potential Energy Surface Calculations of Alanine Dipeptide using BVWN Density Functional Approach and 6-311G Basis Set

2009 ◽  
Vol 1219 ◽  
Author(s):  
Jyoti Singh ◽  
Subhash Chandra Singh ◽  
Narsingh Bahadur Singh
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Density Functional ◽  
Basis Set ◽  
Reaction Coordinates ◽  
Conformational Properties ◽  
Energy Surfaces ◽  
Polypeptide Chains ◽  
Alanine Dipeptide

AbstractThis work is devoted to a study of the conformational properties of alanine dipeptide. We have studied potential energy surfaces of alanine dipeptide molecule using density functional theoretical approach with 6-311G basis set. For this purpose potential energies of this molecule are calculated as a function of Ramachandran angles φ and ψ, which are important factors for the characterizations of polypeptide chains. These degrees of freedoms φ and ψ are important for the characterization of protein folding systems. Stable conformations, energy barriers and reaction coordinates of this important dipeptide molecule are calculated. Energy required for the transition of one conformation into other are also discussed.

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