scholarly journals The electrostatic potential profile along a biased molecular wire: A model quantum-mechanical calculation

2003 ◽  
Vol 118 (8) ◽  
pp. 3756-3763 ◽  
Author(s):  
Stéphane Pleutin ◽  
Hermann Grabert ◽  
Gert-Ludwig Ingold ◽  
Abraham Nitzan
Keyword(s):  
Electrostatic Potential ◽  
Quantum Mechanical Calculation ◽  
Potential Profile ◽  
Quantum Mechanical ◽  
Molecular Wire ◽  
Mechanical Calculation ◽  
Electrostatic Potential Profile

Comparison of Electrostatic Potential Obtained From Different Atomic Point Charges Calculation Methods for a Large Set of Molecules

2020 ◽  
pp. 2150001
Author(s):  
Mustafa Emirik ◽  
Sevil Savaşkan Yılmaz
Keyword(s):  
Electrostatic Potential ◽  
Chemical Reactivity ◽  
Atomic Charge ◽  
Quantum Mechanical Calculation ◽  
Quantum Mechanical ◽  
Large Set ◽  
Partial Charge ◽  
Ab Initio Method ◽  
Calculation Methods ◽  
Mechanical Calculation

The Electrostatic Potential is of great importance in chemical reactivity since it is closely related to many of molecular properties. Despite the fact that there are significant improvements in the quantum mechanical calculation methods, the atom centered partial charge approximation keeps hold of its importance in the field of estimating electrostatic potential as an inexpensive alternative to the ab initio method. However, even today, there is no universally accepted the best method for computing a partial atomic charge. Here, we compared the electrostatic potential obtained from different atomic point charges calculation methods for a large set of molecules. To this end, the large Grimme set of molecules was used. Some of the molecules in the set naturally failed in estimating the electrostatic potential. This failure, therefore, was investigated in depth. The Iterative Hirshfeld method can be preferable for electrostatic potential field generation.

Sign in / Sign up

Export Citation Format

Share Document