Molecular force fields. Part 16. Force constants in some non-linear triatomic molecules

1956 ◽  
Vol 52 ◽  
pp. 891 ◽  
Author(s):  
S. Smith ◽  
J. W. Linnett
Keyword(s):  
Force Fields ◽  
Force Constants ◽  
Triatomic Molecules ◽  
Molecular Force ◽  
Non Linear

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.

Molecular Force Fields of Some XY6 Type Ions of Oh Symmetry

1969 ◽  
Vol 24 (12) ◽  
pp. 2029-2030 ◽  
Author(s):  
M. N. Awasthi ◽  
M. L. Mehta
Keyword(s):  
Approximation Method ◽  
Matrix Method ◽  
Force Fields ◽  
Force Constants ◽  
Matrix Approximation ◽  
Mean Amplitudes Of Vibration ◽  
Fundamental Frequencies ◽  
Molecular Force

The L matrix approximation method has been applied to hexachlorides and hexabromides of Tin and Titanium of Oh symmetry. All the seven independent force constants have been evaluated using Wilson's G - F matrix method. Mean amplitudes of vibration have been computed using latest fundamental frequencies.

Molecular Force Fields of Tungsten and Uranium Hexachlorides

1972 ◽  
Vol 27 (4) ◽  
pp. 700-701 ◽  
Author(s):  
M.N. Avasthi ◽  
M.L. Mehta
Keyword(s):  
Force Field ◽  
Force Fields ◽  
Field Studies ◽  
Force Constants ◽  
Least Square ◽  
Valence Force ◽  
Valence Force Field ◽  
Weighted Least Square ◽  
Molecular Force ◽  
Molecular Force Field

Abstract Molecular force field studies of tungsten and uranium hexa-chloride have been carried out using the Urey-Bradley force field (UBFF) and the orbital valence force field (OVFF). Weighted least square adjustment has been used to fit the observed frequencies. Comments are also made on the suit-ability of the force fields used. The trends in stretching force constants have been discussed.

Pseudo-exact Force Constants for Tetramethyls of Group IVA Metals and Molecular Force Fields for Some Tetrahedral Molecules or Ions

1977 ◽  
Vol 32 (1) ◽  
pp. 76-78 ◽  
Author(s):  
A. K. Dublish ◽  
B. B. Srivastava ◽  
D. K. Sharma ◽  
U. P. Verma ◽  
A. N. Pandey
Keyword(s):  
Ir Spectra ◽  
Approximation Method ◽  
Force Fields ◽  
Vapour Phase ◽  
Force Constants ◽  
Approximation Methods ◽  
Mass Model ◽  
Molecular Force ◽  
Group Iva ◽  
Tetrahedral Molecules

Abstract Recently reported Coriolis constants of tetrahedral tetramethyls of group IVA metals from the vapour phase IR spectra have been used to determine the pseudo-exact force constants with the aid of the point mass model. The symmetrized force constants for tetramethyls of group IVA and some tetrahedral molecules and ions have also been computed following thhe L-F approximation method. The results are compared with exact or pseudo-exact force constants and with those force constants obtained from different approximation methods. The validity of the method has been tested.

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
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