Mapping of rotational isomeric state chains with asymmetric torsional potential energy functions on a high coordination lattice: Application to polypropylene

1998 ◽  
Vol 108 (16) ◽  
pp. 6989-6995 ◽  
Author(s):  
Türkan Haliloǧlu ◽  
Wayne L. Mattice
Keyword(s):  
Potential Energy ◽  
Isomeric State ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Torsional Potential ◽  
Rotational Isomeric State ◽  
High Coordination

scholarly journals On the use of the rotational isomeric state approximation in studies of internal rotation

1983 ◽  
Vol 61 (1) ◽  
pp. 163-170 ◽  
Author(s):  
Victor M. S. Gil ◽  
Antonio J. C. Varandas ◽  
John N. Murrell
Keyword(s):  
Potential Energy ◽  
Internal Rotation ◽  
Isomeric State ◽  
Model Potential ◽  
Energy Curve ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Rotational Isomeric State ◽  
State Approximation

A critical appraisal is made of the validity of the rotational isomeric state (RIS) approximation in studies of rotational isomerism, especially as far as the determination of energy differences for the stable conformers is concerned. By using simple model potential energy functions for internal rotation appropriate to some ethane derivatives, a comparison is made between the thermodynamic parameters that can be extracted from such potential functions and those obtained by applying the RIS method to continuum averaged values of conformation dependent properties. The effects due to the form of this conformation dependence, to the features of the potential energy curve, and to the temperature are discussed. The errors can be very large for realistic situations, and variable with temperature and with the property being studied; cases for which the errors are small are usually accidental.

Dipole moments and conformation energies for substituted ethanes

1982 ◽  
Vol 60 (16) ◽  
pp. 2049-2056 ◽  
Author(s):  
Victor M. S. Gil ◽  
António J. C. Varandas
Keyword(s):  
Simple Model ◽  
Potential Energy ◽  
Dipole Moments ◽  
Model Potential ◽  
Energy Functions ◽  
Electric Dipole Moments ◽  
Potential Energy Functions ◽  
Rotational Isomeric State ◽  
State Models ◽  
The Continuum

By using simple model potential energy functions for internal rotation of ethane derivatives (CH2X–CH2X and CHX2–CHX2), a comparison was made between the continuum and the rotational isomeric state models for obtaining conformation information (especially energy differences for the staggered conformers) from electric dipole moments. It is found that the results obtained by the two procedures may be appreciably different, depending on the features of the conformational energy function and on the temperature considered.

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
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