Conformational Equilibrium and Potential Energy Functions of the O–H Internal Rotation in the Axial and Equatorial Species of 1-Methylcyclohexanol

2016 ◽  
Vol 120 (25) ◽  
pp. 4338-4342 ◽  
Author(s):  
Weixing Li ◽  
Lorenzo Spada ◽  
Luca Evangelisti ◽  
Walther Caminati
Keyword(s):  
Potential Energy ◽  
Internal Rotation ◽  
Conformational Equilibrium ◽  
Energy Functions ◽  
Potential Energy Functions

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.

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

scholarly journals A test of ab initio-generated, radial intermolecular potential energy functions for five axially-symmetric, hydrogen-bonded complexes B⋯HF, where B = N2, CO, PH3, HCN and NH3

2021 ◽  
Vol 23 (12) ◽  
pp. 7271-7279
Author(s):  
Anthony C. Legon
Keyword(s):  
Hydrogen Bond ◽  
Potential Energy ◽  
Ab Initio ◽  
Intermolecular Potential ◽  
Axially Symmetric ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Acceptor Atom ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Radial P.E. functions of hydrogen-bonded complexes B⋯HF (B = N2, CO, PH3, HCN and NH3) have been calculated ab initio at the CCSD(T)(F12C)/cc-pVTZ-F12 level as a function of the hydrogen-bond length r(Z⋯H), where Z is the H-bond acceptor atom of B.

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