The use of resonant Raman intensities in refining molecular force fields for Wilson G–F calculations and obtaining excited state molecular geometries

1980 ◽  
Vol 73 (9) ◽  
pp. 4185-4191 ◽  
Author(s):  
Warner L. Peticolas ◽  
Dennis P. Strommen ◽  
Vasudevan Lakshminarayanan
Keyword(s):  
Excited State ◽  
Force Fields ◽  
Molecular Force ◽  
Resonant Raman ◽  
Raman Intensities

scholarly journals A transferable active-learning strategy for reactive molecular force fields

2021 ◽  
Author(s):  
Tom Young ◽  
Tristan Johnston-Wood ◽  
Volker L. Deringer ◽  
Fernanda Duarte
Keyword(s):  
Machine Learning ◽  
Active Learning ◽  
Learning Strategy ◽  
Force Fields ◽  
Molecular Simulations ◽  
Quantum Mechanical ◽  
Interatomic Potentials ◽  
Molecular Force ◽  
High Level ◽  
Active Learning Strategy

Predictive molecular simulations require fast, accurate and reactive interatomic potentials. Machine learning offers a promising approach to construct such potentials by fitting energies and forces to high-level quantum-mechanical data, but...

Molecular force fields. Part XII.—Force constant relationships in the non-metallic hydrides

1950 ◽  
Vol 46 (0) ◽  
pp. 137-146 ◽  
Author(s):  
D. F. Heath ◽  
J. W. Linnett ◽  
P. J. Wheatley
Keyword(s):  
Force Constant ◽  
Force Fields ◽  
Molecular Force

Predictive abilities of scaled quantum-mechanical molecular force fields: application to 2-methylbuta-1,3-diene (isoprene)

2008 ◽  
Vol 19 (3) ◽  
pp. 421-428 ◽  
Author(s):  
Yurii N. Panchenko ◽  
Charles W. Bock ◽  
Joseph D. Larkin ◽  
Alexander V. Abramenkov ◽  
Frank Kühnemann
Keyword(s):  
Force Fields ◽  
Quantum Mechanical ◽  
Molecular Force

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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