The calculation of atomic polarization

1954 ◽  
Vol 7 (2) ◽  
pp. 135 ◽  
Author(s):  
RJW Le Fevre ◽  
D.A.A.S. Narayana Rao
Keyword(s):  
Potential Energy ◽  
Force Constants ◽  
Atomic Polarization ◽  
Bond Lengths ◽  
General Method

By forming an equation for the potential energy of a molecule and applying the condition that this is a minimum at equilibrium, a general method of computing atomic polarizations becomes available. Expressions, in terms of bond lengths, intervalency angles, link moments, and force constants, are quoted for 10 types of polyatomic structures. The AP's predicted are compared with those from experiment. New measurements of the total polarizations as vapours are recorded for the species CCl4, SiCl4, CS2, BCl3, and CH3.NO2.

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

The Vibrational Spectrum and Urey-Bradley Force Constants of the Trifluoromethyltrifluoroborate(1-) Anion

1973 ◽  
Vol 27 (3) ◽  
pp. 209-213 ◽  
Author(s):  
John F. Jackovitz ◽  
Charles E. Falletta ◽  
James C. Carter
Keyword(s):  
Potential Energy ◽  
Vibrational Spectrum ◽  
Energy Distribution ◽  
Force Field ◽  
Raman Spectra ◽  
Normal Modes ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate

Infrared and Raman spectra for (K+) (CF3BF3−) have been obtained from 4000 to 50 cm−1. Spectral assignments were made on the basis of C3v symmetry using both 10B and 11B compounds. In addition, a normal coordinate analysis was performed to obtain the potential energy distribution of the normal modes. A Urey-Bradley type force field was used, and force constants obtained for the CF3 and BF3 groupings were compared to those in C2F6 and BF4−.

Notizen: Schwingungsspektren der Gold(I)-halogenide AuX (X = Cl, Br und I); Strukturprognosen für AuCl und AuBr / Vibrational Spectra of the Aurous Halides AuX (X= Cl, Br and I); Structural Prognoses for AuCl and AuBr

1974 ◽  
Vol 29 (11-12) ◽  
pp. 806-807 ◽  
Author(s):  
Dietrich Breitinger ◽  
Heiko Leuchtenstern
Keyword(s):  
Vibrational Spectra ◽  
Chain Structure ◽  
Force Constants ◽  
Bond Angles ◽  
Bond Lengths

Chain structure, Force constantsFrom vibrational spectra chain structures are predicted for AuCl and AuBr; bond angles, bond lengths and force constants have been estimated for these aurous halides.

Schwingungsberechnungen des Hexathiometadiphosphatanions P2S62-

1988 ◽  
Vol 43 (5) ◽  
pp. 494-496 ◽  
Author(s):  
Lothar Ohse ◽  
Wolfgang Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Field Potential ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Potential Energy Distribution ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Initial Force

A normal coordinate analysis for the Hexathiometadiphosphate anion P2S62- was performed, based on a simple initial force field. The force field was refined by adjusting the symmetry force constants to approximate the observed frequencies. The final force field, potential energy distribution (PED) and mean amplitudes of vibration are also given. Based on the normal coordinate analysis a new assignment of the P2S62- frequencies is proposed.

3D Shape Prediction of a Paper Model for a Brassiere Cup Consisting of Multiple Polygonal Patterns

2020 ◽  
Author(s):  
Hidefumi Wakamatsu ◽  
Kyosuke Shirai ◽  
Eiji Morinaga ◽  
Takahiro Kubo
Keyword(s):  
Potential Energy ◽  
Model Check ◽  
Geometric Constraints ◽  
Efficient Design ◽  
3D Shape ◽  
Paper Model ◽  
Shape Prediction ◽  
Complex Shapes ◽  
Stable Shape ◽  
General Method

Abstract A general method is proposed to predict the shape of a paper model of a brassiere cup. A brassiere cup consists of several cloth and wire parts and the shapes of cloth parts are determined by repeating creation of a paper cup model, check of its 3D shape, and modification of 2D shapes of parts. For efficient design of a brassiere cup, prediction of its 3D shape with a simulation is required. The deformed shape of a paper part is represented as a single or multiple developable surfaces. So, a model that can represent a part both as a single surface and as multiple surfaces is proposed. Which case is selected depends on the magnitude of the potential energy of the part in each case. The potential energy of the part and geometric constraints imposed on the part are formulated based on the model. Minimizing the potential energy under geometric constraints derives the stable shape of the part in either case. Furthermore, our proposed method can be applied to prediction of the paper cup model consisting of parts with complex shapes.

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