scholarly journals Harmonic Force Constants for Molecular Mechanics Force Fields via Hessian Matrix Projection

2017 ◽  
Vol 14 (1) ◽  
pp. 274-281 ◽  
Author(s):  
Alice E. A. Allen ◽  
Michael C. Payne ◽  
Daniel J. Cole
Keyword(s):  
Molecular Mechanics ◽  
Force Fields ◽  
Hessian Matrix ◽  
Force Constants ◽  
Harmonic Force

Vibrational frequencies, force constants, mean amplitudes, shrinkage effects, and Coriolis constants for CF3C≡CX (where X = Cl, Br, and I)

1973 ◽  
Vol 26 (2) ◽  
pp. 269 ◽  
Author(s):  
E Augdahl ◽  
E Kloster-Jensen ◽  
V Devarajan ◽  
SJ Cyvin
Keyword(s):  
Force Fields ◽  
Vibrational Frequencies ◽  
Force Constants ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Harmonic Force ◽  
Mean Amplitudes Of Vibration

Harmonic force fields are developed for 1-chloro-, 1-bromo-, and 1- iodo-3,3,3-trifluoropropyne on the basis of recent infrared and Raman data. Calculated mean amplitudes of vibration, Bastiansen-Morino shrinkage effects, and Coriolis coupling constants are reported.

Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching

2007 ◽  
Vol 3 (2) ◽  
pp. 628-639 ◽  
Author(s):  
Patrick Maurer ◽  
Alessandro Laio ◽  
Håkan W. Hugosson ◽  
Maria Carola Colombo ◽  
Ursula Rothlisberger
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Force Fields ◽  
Force Matching

Molecular Force Fields of Some Selenium and Telurium Hexahalide Ions

1970 ◽  
Vol 25 (4) ◽  
pp. 566-569
Author(s):  
M. N. Avasthi ◽  
M. L. Mehta
Keyword(s):  
Matrix Method ◽  
Force Fields ◽  
Force Constants ◽  
Mean Amplitudes Of Vibration ◽  
Molecular Force

Abstract Wilson's GF matrix method has been used to evaluate all the seven independent force constants of some XY6 type ions using Müller's mathematical constraint. Mean amplitudes of vibration and Bastiansen-Morino shrinkages have also been calculated for these ions.

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