scholarly journals Relationship and discrepancies between the Extended-Rydberg and the Generalized Buckingham potential energy functions

2007 ◽  
Vol 72 (2) ◽  
pp. 159-164 ◽  
Author(s):  
Teik-Cheng Lim
Keyword(s):  
Molecular Modeling ◽  
Lower Energy ◽  
Interatomic Distance ◽  
Energy Difference ◽  
Maclaurin Series ◽  
Energy Functions ◽  
Finite Distortion ◽  
Potential Energy Functions ◽  
Buckingham Potential ◽  
Interatomic Energy

This paper relates the interatomic energy according to the Extended-Rydberg and the Generalized Buckingham potential functions by applying a Maclaurin series expansion on the latter and thereafter comparing it with the former. In so doing, the plotted curves of these two functions not only show equal curvature at the equilibrium state, but also reveal a discrepancy for the finite distortion. It is shown that, when equated at equilibrium, the Generalized Buckingham gives a lower energy in comparison to the Extended-Rydberg at finite bond compression and stretching. However, the energy difference diminishes when the interatomic distance exceeds twice that at equilibrium. Due to such discrepancies upon comparative normalization, it would be beneficial for computational chemists to select the appropriate potential function for the purpose of conservative molecular modeling. .

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani
Keyword(s):  
Liquid Phase ◽  
Quantitative Description ◽  
Liquid Mixtures ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Small Clusters ◽  
Many Body Interactions

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions

scholarly journals Reconstructing potential energy functions from simulated force-induced unbinding processes

1997 ◽  
Vol 73 (3) ◽  
pp. 1281-1287 ◽  
Author(s):  
M. Balsera ◽  
S. Stepaniants ◽  
S. Izrailev ◽  
Y. Oono ◽  
K. Schulten
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Simulated Force

Relationships Among Potential-Energy Functions

2004 ◽  
Vol 36 (2) ◽  
pp. 161-165 ◽  
Author(s):  
Francisco M. Fernández ◽  
Eduardo A. Castro
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions

Organic Heterojunctions for Photovoltaic Applications: C60 Growth on Pentacene

2010 ◽  
Vol 1263 ◽  
Author(s):  
Rebecca Ann Cantrell ◽  
Paulette Clancy
Keyword(s):  
Atomic Scale ◽  
Short Axis ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
The North ◽  
Diffusion Characteristics ◽  
Static Energy ◽  
Semi Empirical ◽  
Organic Heterojunctions ◽  
And Diffusion

AbstractUsing atomic-scale Molecular Dynamics (MD) and energy minimization techniques in conjunction with semi-empirical MM3 potential energy functions, we consider the adsorption of a C60 molecule on a series of hypothetical pentacene structures that vary only in the tilt of the angle that the short axis of the pentacene molecules makes with the underlying surface (the long axis lying essentially flat, as on a metal substrate). Important relationships were discovered between the angle adopted by the short axis of pentacene on the surface, φ1, and the adsorption and diffusion characteristics of C60. Static energy calculations show that there is a transition of the deepest energy minima from between the pentacene rows at low values of φ1 to within the rows at high values of φ1, where φ1 is the angle the pentacene short axis makes with the surface. MD confirms this trend by the predominant residence locations at the extreme φ1 values. Furthermore, MD results suggest that the C60 traverses the pentacene surface in the east-west direction for lower φ1 values (φ1 ≤ 40°) and in the north-south direction for higher φ1 values (φ1 ≥ 70°). Taking both static and dynamic results together, the most favorable tilt angles for mono-directional nanowire growth should occur between 70° and 80° off-normal.

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