The Potential Function of the Water Molecule

1937 ◽  
Vol 5 (6) ◽  
pp. 405-412 ◽  
Author(s):  
G. W. King
Keyword(s):  
Water Molecule ◽  
Potential Function

Water Molecule and Atoms Inside C60 Fullerene

2020 ◽  
Vol 17 (7) ◽  
pp. 2955-2961
Author(s):  
Prangsai Tiangtrong
Keyword(s):  
Water Molecule ◽  
Interaction Energy ◽  
Potential Function ◽  
External Force ◽  
Exact Formula ◽  
C60 Fullerene ◽  
Lennard Jones Potential ◽  
Jones Potential ◽  
Lennard Jones ◽  
Single Water Molecule

In this research, we are interested in the non-bonded interactions between a single water molecule and the atoms Li, Na, K, Rb, Cs, Ca, Ni, Zn and Pb inside a C60 fullerene using the Lennard-Jones potential function. We assume that a single water molecule is inside the endofullerene and determine the exact formula of the interaction energy between the water molecule and the fullerene. Then we determine the interaction energy between an atom and the endofullerene to consider the interaction behaviours of each atom inside the fullerene. The results show that a water molecule does not desire to be encapsulated inside the fullerene. Similarly, Rb, Cs and Pb act the same behaviour, where they are not stable inside the fullerene. However, some atoms which are Li, Na, K, Ca, Ni and Zn can be inside the endofullerene. Hence, the creation of endofullerene with a single water molecule or Rb, Cs and Pb inside, an external force must be applied while that force is not necessary for Li, Na, K, Ca, Ni and Zn.

A local mode potential function for the water molecule

1984 ◽  
Vol 52 (2) ◽  
pp. 357-381 ◽  
Author(s):  
J.R. Reimers ◽  
R.O. Watts
Keyword(s):  
Water Molecule ◽  
Potential Function ◽  
Local Mode

The Yukawa Potential Function and Reciprocal Univalent Function

2013 ◽  
Vol 3 (2) ◽  
pp. 197-202
Author(s):  
Amir Pishkoo ◽  
Maslina Darus
Keyword(s):  
Mathematical Model ◽  
Unit Disk ◽  
Potential Function ◽  
Univalent Function ◽  
Open Problem ◽  
Yukawa Potential ◽  
Reciprocal Theorem ◽  
Problem Statement ◽  
Fundamental Forces

This paper presents a mathematical model that provides analytic connection between four fundamental forces (interactions), by using modified reciprocal theorem,derived in the paper, as a convenient template. The essential premise of this work is to demonstrate that if we obtain with a form of the Yukawa potential function [as a meromorphic univalent function], we may eventually obtain the Coloumb Potential as a univalent function outside of the unit disk. Finally, we introduce the new problem statement about assigning Meijer's G-functions to Yukawa and Coloumb potentials as an open problem.

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson
Keyword(s):  
Potential Function ◽  
Dft Method ◽  
Multipole Expansion ◽  
Energy Functional ◽  
Real Space ◽  
Functional Formulation ◽  
General Energy ◽  
Projector Augmented Wave ◽  
Grid Based ◽  
Polarizable Embedding

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.

Gas-Phase Clustering of NO+ with H2S and H2O

2007 ◽  
Vol 72 (8) ◽  
pp. 1122-1138 ◽  
Author(s):  
Milan Uhlár ◽  
Ivan Černušák
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Gas Phase ◽  
Saddle Points ◽  
Solvent Molecule ◽  
Local Minima ◽  
Additional Water ◽  
Three Body ◽  
Rain Formation ◽  
Stable Structures

The complex NO+·H2S, which is assumed to be an intermediate in acid rain formation, exhibits thermodynamic stability of ∆Hº300 = -76 kJ mol-1, or ∆Gº300 = -47 kJ mol-1. Its further transformation via H-transfer is associated with rather high barriers. One of the conceivable routes to lower the energy of the transition state is the action of additional solvent molecule(s) that can mediate proton transfer. We have studied several NO+·H2S structures with one or two additional water molecule(s) and have found stable structures (local minima), intermediates and saddle points for the three-body NO+·H2S·H2O and four-body NO+·H2S·(H2O)2 clusters. The hydrogen bonds network in the four-body cluster plays a crucial role in its conversion to thionitrous acid.

scholarly journals RETRACTED: Double well potential function and its optimization in the n-dimensional real space: part I

2015 ◽  
Vol 21 (3) ◽  
pp. NP64-NP65 ◽  
Author(s):  
Shu-Cherng Fang ◽  
David Yang Gao ◽  
Gang-Xuan Lin ◽  
Ruey-Lin Sheu ◽  
Wen-Xun Xing
Keyword(s):  
Potential Function ◽  
Real Space ◽  
Double Well Potential
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