Valence Force Field Calculations for Octahedral Anions

1971 ◽  
Vol 49 (5) ◽  
pp. 816-819 ◽  
Author(s):  
A. M. Qureshi ◽  
A. H. Hardin ◽  
F. Aubke
Keyword(s):  
Force Field ◽  
Force Constants ◽  
Potassium Salts ◽  
Force Field Calculations ◽  
Valence Force ◽  
Valence Force Field ◽  
Bending Modes ◽  
Inactive Mode

Vibrational force constants for the octahedral anion AsF6−, SbF6−, SnF62−, and SnCl62− in the corresponding potassium salts are calculated using a simple valence force field treatment, with the intention of obtaining better agreement with recently reassigned bending modes in these compounds and to arrive at improved values for the inactive mode ν6[F2u].

Schwingungsspektren und Kraftkonstanten der Hexacyano-Komplexe des Mangan(I), Technetium(I) und Rhenium(I) / Vibrational Spectra and Force Constants of the Hexacyano Complexes of Mangan(l), Technicium(I) and Rhenium(l)

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1193-1196 ◽  
Author(s):  
W. Krasser ◽  
K. Schwochau
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Point Group ◽  
Force Constants ◽  
Irreducible Representations ◽  
Infrared And Raman Spectra ◽  
Valence Force ◽  
Valence Force Field ◽  
Complex Salts

The infrared and Raman spectra of the complex salts K5[Mn(CN)6], K5[Tc(CN)6] and K5[Re(CN)s] have been recorded in the range from 4000 to 40 cm-1. All expected fundamental vibrations have been observed and could be assigned to the irreducible representations of the sym­metry point group Oh . The calculation of the force constants is based on the concept of the generalized valence force field. The low CN-valence force constants indicate the relatively strong Π-bonding character of the metal carbon bond, which is especially pronounced for K5[Tc(CN)6).

Notizen:Schwingungseigenschaften des TeO42- -Ions/ Vibrational Properties of the TeO42--Ion

1978 ◽  
Vol 33 (10) ◽  
pp. 1226-1227
Author(s):  
Enrique J. Baran
Keyword(s):  
Force Field ◽  
Related Species ◽  
Force Constants ◽  
Vibrational Properties ◽  
Bond Orders ◽  
Mean Amplitudes Of Vibration ◽  
Valence Force ◽  
Valence Force Field ◽  
Complete Assignment

Abstract A complete assignment of the fundamental vibrations of the tetrahedral TeO42- ion is proposed and its principal force constants have been calculated using the modified valence force field. Mean amplitudes of vibration and bond orders are also estimated. The results are briefly discussed and some comparisons with related species are made.

On the application of OVFF to MX6 type ions

1972 ◽  
Vol 27 (5) ◽  
pp. 867-869 ◽  
Author(s):  
J. N. Rai ◽  
S. N. Tiwary ◽  
S. N. Rai
Keyword(s):  
Force Field ◽  
Point Group ◽  
Force Constants ◽  
Valence Force ◽  
Valence Force Field

AbstractForce constants for nine ions belonging to Oh point group have been evaluated by using Orbital Valence Force Field. The constants have been compared with their values obtained by using Urey-Bradley Force Field. The validity of the two methods has been discussed

Gitterschwingungsspektren

1976 ◽  
Vol 31 (7) ◽  
pp. 847-852 ◽  
Author(s):  
H. D. Lutz ◽  
P. Willich ◽  
H. Haeuseler
Keyword(s):  
Force Field ◽  
Long Range ◽  
Force Constants ◽  
The Other ◽  
Valence Force ◽  
Normal Coordinates ◽  
Valence Force Field ◽  
Symmetry Coordinates ◽  
Ir Frequencies ◽  
Good Agreement

Abstract Force constants and normal coordinates of MnS2 , FeS2 , RuS2, RuSe2, RuTe2, OsS2 and PtP2 are calculated based on the five ir active vibrations of the pyrite lattice. By setting up a valence force field consisting of short and long range M -X, X2 -X2 and M -M stretching constants it has proved possible to obtain good agreement between experimental and calculated frequencies with expection of FeS2 and RuS2 . The force constants corresponding to the shortest metal chalcogen distances (MnS2: 0.30, RuSe2: 0.88, RuTe2: 0.62, OsS2: 1.32, PtP2: 1.22 mdyn/Å) are mainly responsible for the ir frequencies. For RuSe2 and RuTe2, the forces between adjacent X2 groups are not negligible. Whereas the force constants of OsS2 and PtP2 are of comparable strength, the forces in MnS2 are significantly weaker than those in the other compounds. The normal coordinates of MnS2, OsS2 and PtP2 , and RuSe2 and RuTe2 show significant differences according to both the contribution of the 6 symmetry coordinates to the 5 ir active vibrations and the assignment of the spectra.

scholarly journals Vibrational Assignments of Acetyliodide and Deuterated Species, Based on Infrared Gas Spectra and Valence Force Field Calculations.

1984 ◽  
Vol 38a ◽  
pp. 453-466 ◽  
Author(s):  
Flemming M. Nicolaisen ◽  
J. Stokkebro Hansen ◽  
Staffan Castensson ◽  
Masunobu Maeda ◽  
Hitoshi Ohtaki
Keyword(s):  
Force Field ◽  
Force Field Calculations ◽  
Valence Force ◽  
Vibrational Assignments ◽  
Valence Force Field

New Measurements of the Infrared Spectrum of H2S2 and D2S2 and Evaluation of the Molecular Force Field

1968 ◽  
Vol 23 (6) ◽  
pp. 832-839 ◽  
Author(s):  
Brenda P. Winnewisser ◽  
Manfred Winnewisser
Keyword(s):  
Infrared Spectrum ◽  
Force Field ◽  
Force Constants ◽  
Valence Force ◽  
Valence Force Field ◽  
Fundamental Frequencies ◽  
New Information ◽  
Molecular Force ◽  
Combination Bands ◽  
First Time

The infrared spectrum of H2S2 has been reviewed in the range 4000 to 250 cm-1 and the spectrum of D2S2 has been measured for the first time. No change in the basic assignment of the fundamental bands of H2S2 has been made, although the stretching fundamentals and the combination bands can be more precisely assigned on the basis of the new information.With the six fundamental frequencies of H2S2 and the two asymmetric fundamental frequencies of D2S2 , calculations were made to determine as fully as possible the general valence force field. It was found that only the diagonal force constants could be determined on the basis of the available data:FSH = 4.08 - 4.09 md/Å, Fa = 0.83 - 0.85 md A/rad2,FSS = 2.52 -2.62 md/Å, Ft = 0.0926 md Å/rad2.

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