Anharmonicity Constants of the Potential Function of the Water Molecule

1937 ◽  
Vol 5 (6) ◽  
pp. 413-415 ◽  
Author(s):  
G. W. King
Keyword(s):  
Water Molecule ◽  
Potential Function ◽  
Anharmonicity Constants

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.

Model Calculations on the Energy Levels of Diatomic Anharmonic Oscillators: Relation to Hydrogen Bonding

1971 ◽  
Vol 49 (3) ◽  
pp. 505-510 ◽  
Author(s):  
A. Foldes ◽  
C. Sandorfy
Keyword(s):  
Hydrogen Bonding ◽  
Potential Function ◽  
Energy Levels ◽  
Vibrational Frequencies ◽  
Anharmonic Oscillators ◽  
Model Calculations ◽  
Anharmonicity Constants

Vibrational frequencies and anharmonicity constants for diatomic anharmonic oscillators are obtained by model calculations based on the conventional potential function[Formula: see text]

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

Polarized overtone-combination bands in the near-infrared spectra of K2SnCl4•H2O and KSnCl3•H2O at cryogenic temperatures

1986 ◽  
Vol 64 (5) ◽  
pp. 1012-1019 ◽  
Author(s):  
Ian M. Walker ◽  
Paul J. McCarthy
Keyword(s):  
Water Molecule ◽  
Normal Mode ◽  
Infrared Spectra ◽  
Near Infrared ◽  
Water Molecules ◽  
Site Symmetry ◽  
Cryogenic Temperatures ◽  
Near Infrared Spectra ◽  
Combination Bands ◽  
Anharmonicity Constants

The near-infrared (nir) spectra of K2SnCl4•H2O and KSnCl3•H2O contain many highly polarized absorptions, due largely, if not completely, to combinations of vibrations of the water molecules in the crystals. The polarization of the absorptions can be related to the site symmetry of the water molecule. In K2SnCl4•H2O combination bands based on rocking, wagging, and twisting librations are seen, from which it is possible to definitively identify the rocking libration. The librations are much less in evidence in the spectra of KSnCl3•H2O. Sets of normal mode anharmonicity constants have been calculated from the energies of the absorptions.

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.

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