FTIR and Raman spectra and SQM force field calculation for vibrational analysis of 2,3,4- and 2,3,6-tri-fluoro-anilines

2009 ◽  
Vol 73 (1) ◽  
pp. 44-53 ◽  
Author(s):  
V. Mukherjee ◽  
Karunakar Singh ◽  
N.P. Singh ◽  
R.A. Yadav
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Analysis ◽  
Field Calculation ◽  
Force Field Calculation

Symmetry Coordinates and Tentative Force Field Analysis of a PMo12O40 Model with the Keggin Structure

1976 ◽  
Vol 31 (12) ◽  
pp. 1589-1600 ◽  
Author(s):  
Lennart Lyhamn ◽  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
J. Brunvoll
Keyword(s):  
Experimental Data ◽  
Force Field ◽  
Force Constant ◽  
Raman Spectra ◽  
Vibrational Analysis ◽  
Field Analysis ◽  
Infrared And Raman Spectra ◽  
Symmetry Coordinates ◽  
Force Field Analysis ◽  
Complex Ion

Abstract A complete vibrational analysis is performed for the 53 atomic PMo12O40 model of Td symmetry. The symmetry coordinates are classified into those of (a) ligand vibrations, (b) framework-ligand couplings, (c) framework vibrations, and (d) interligand vibrations. Simple valence force fields are estimated, and the influence of inclusion of redundancies on the calculated frequencies and symmetry force constants is investigated. Comments are made on calculated symmetry force constant values up to 345 mdyne/Å. Vibrational frequencies are calculated for the Mo3O7 and Mo3O13 units and for the PMo12O403- complex ion. For the latter compound the calculated values are compared with experimental data from infrared and Raman spectra.

Force-field calculation and geometry of the HOOO radical

2013 ◽  
Vol 139 (9) ◽  
pp. 094301 ◽  
Author(s):  
Kohsuke Suma ◽  
Yoshihiro Sumiyoshi ◽  
Yasuki Endo
Keyword(s):  
Force Field ◽  
Field Calculation ◽  
Force Field Calculation

Force field calculation for inplane vibrations of ethylene usingcndo/Force method

Pramana ◽  
1982 ◽  
Vol 19 (4) ◽  
pp. 413-420 ◽  
Author(s):  
A Jothi ◽  
G Shanmugam ◽  
A Annamalai ◽  
Surjit Singh
Keyword(s):  
Force Field ◽  
Field Calculation ◽  
Force Method ◽  
Force Field Calculation

Bundling in Molecular Dynamics Simulations to Improve Generalization Performance in High-Dimensional Neural Network Potentials

2019 ◽  
Author(s):  
Yasuharu Okamoto
Keyword(s):  
Neural Network ◽  
Force Field ◽  
Data Driven ◽  
High Dimensional ◽  
Field Calculation ◽  
Force Field Calculations ◽  
Quantitative Accuracy ◽  
Force Field Calculation ◽  
Data Driven Approach ◽  
Dynamics Simulations

<p>High dimensional neural network potential (HDNNP) is interested as an alternative to classical force field calculations by data-driven approach. HDNNP has an advantage over classical force field calculation, such as being able to handle chemical reactions, but there are many points yet to be understood with respect to the chemical transferability in particular for non-organic compounds. In this paper, we focused on Au<sub>13</sub><sup>+</sup> and Au<sub>11</sub><sup>+</sup> clusters and showed that the energy of clusters of different sizes can be predicted by HDNNP with semi-quantitative accuracy.</p>

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