Schwingungsberechnungen der käfigstrukturierten Moleküle P4Se3 , AS4S3, As4Se3 und PAs3S3 / Molecular Vibration Analysis of the cage-like Molecules P4Pe3, As4S3, As4Se3 and PAs3S3

1981 ◽  
Vol 36 (8) ◽  
pp. 846-849 ◽  
Author(s):  
W. Brockner ◽  
M. Somer ◽  
B. N. Cyvin ◽  
S. J. Cyvin
Keyword(s):  
Force Field ◽  
Coupling Constants ◽  
Molecular Vibration ◽  
Coriolis Coupling ◽  
Normal Coordinate ◽  
Cage Structure ◽  
Mean Amplitudes Of Vibration ◽  
The Mean ◽  
Initial Force ◽  
Thermodynamical Functions

AbstractnThe P4Se3, As4S3, As4Se3 and PAs3S3 molecules are supposed to have a cage-structure of the C3V symmetry. Normal coordinate analyses for these molecules were performed, based on a very simple initial force field transferred from P4S3. The force field was refined by adjusting the symmetry force constants to fit exactly observed frequencies. The force fields were used to calculate the mean amplitudes of vibration and Coriolis coupling constants. The standard thermodynamical functions from spectroscopic data are also given.

Schwingungsberechnungen der käfigstrukturierten Molekülionen P73-, AS73- und Sb73-

1986 ◽  
Vol 41 (3) ◽  
pp. 549-552 ◽  
Author(s):  
B. N. Cyvin ◽  
S. J. Cyvin ◽  
M. Somer ◽  
W. Brockner
Keyword(s):  
Force Field ◽  
Coupling Constants ◽  
Potential Energy Distribution ◽  
Coriolis Coupling ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
First Order ◽  
The Mean ◽  
Title Molecule ◽  
Initial Force

Normal coordinate analyses for the cage-like molecule ions P73-, As73- and Sb73- with C3 symmetry were performed, based on a very simple initial force field with three numerical parameters transferred from P4S3. FIR frequencies of Sb73- have been recorded. The force field was refined by adjusting the symmetry force constants to fit the observed frequencies. The final force fields were used to calculate the potential energy distribution terms (PED), the mean amplitudes of vibration and the first-order Coriolis coupling constants for the title molecule ions.

Schwingungsberechnungen des käfigstrukturierten P4S3

1980 ◽  
Vol 35 (10) ◽  
pp. 1062-1065 ◽  
Author(s):  
S. J. Cyvin ◽  
J. Brunvoll ◽  
B. N. Cyvin ◽  
M. Somer ◽  
W. Brockner
Keyword(s):  
Force Field ◽  
Coriolis Coupling ◽  
Coupling Coefficients ◽  
Normal Coordinate ◽  
Cage Structure ◽  
First Order ◽  
Symmetry Coordinates ◽  
Complete Set ◽  
The Mean ◽  
Initial Force

Abstract The P4S3 molecule is supposed to have a cage-structure of C3V symmetry. A normal coordinate analysis for this molecule was performed, based on a very simple initial force field with three numerical parameters and valence coordinates including redundancies. A complete set of independent symmetry coordinates is given. The force field was refined by adjusting the symmetry force constants to fit exactly a set of observed frequencies. This final force field was used to calculate the first-order Coriolis coupling coefficients and the mean amplitudes of vibrations. The standard thermodynamics functions from spectroscopic data are also given.

Molecular Vibration Analysis of the Cage-Like Molecules β-P4S5, As4S5, P4S7, and AS2P2S7

1983 ◽  
Vol 38 (9) ◽  
pp. 987-994 ◽  
Author(s):  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
H. Motz ◽  
C. Wibbelmann
Keyword(s):  
Force Field ◽  
Molecular Vibration ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Unknown Compound ◽  
Amplitude Correction ◽  
Symmetry Coordinates ◽  
Complete Set ◽  
The Mean ◽  
Initial Force

Abstract The cage-like molecules β-P4S5 , As4 S5 , P4S7 and As2P2S7 are all supposed to have C2v -symmetry. A normal coordinate analysis was performed for those molecules, based on a very simple initial force field with three numerical parameters and valence coordinates including redundancies. A complete set of symmetry coordinates is given. The force field was refined by adjusting the symmetry force constants to fit exactly a set of observed frequencies. This was used to calculate the mean amplitudes of vibration and perpendicular amplitude correction coefficients. The standard thermodynamical values derived from spectroscopic data are also given. A set of frequencies was calculated for the so far unknown compound P4S6 .

Schwingungsspektren und Normalkoordinatenanalyse des P2Se64–-Anions in den konformeren staggered- und eclipsed-Anordnungen in TL4P2Se6und Na4P2Se6

1986 ◽  
Vol 41 (10) ◽  
pp. 1233-1237 ◽  
Author(s):  
M. Parensen ◽  
W. Brockner
Keyword(s):  
Potential Energy ◽  
Energy Distribution ◽  
Force Field ◽  
Vibrational Spectroscopy ◽  
Field Potential ◽  
Coupling Constants ◽  
Potential Energy Distribution ◽  
Coriolis Coupling ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration

Na4P2Se6 has been prepared by elemental synthesis at high temperatures and characterized by vibrational spectroscopy. The vibrational frequencies of Na4P2Se6 are assigned on the basis of eclipsed P2Se64- conformers with D3h symmetry, those of Tl4P2Se6 on the basis of staggered P2Se64- units with D3d symmetry. A normal coordinate analysis has been performed for both conformers. The refined force field, potential energy distribution (PED), mean amplitudes of vibration an Coriolis coupling constants are given.

scholarly journals Synthesis, Vibrational Spectra and Normal Coordinate Analysis of Cesium-Hexathiohypodiphosphate Cs4P2S6

1985 ◽  
Vol 40 (7) ◽  
pp. 709-713 ◽  
Author(s):  
S. J. Cyvin ◽  
B. N. Cyvin ◽  
C. Wibbelmann ◽  
R. Becker ◽  
W. Brockner ◽  
...  
Keyword(s):  
Force Field ◽  
Vibrational Spectra ◽  
Field Potential ◽  
Normal Coordinate Analysis ◽  
Coupling Constants ◽  
Potential Energy Distribution ◽  
Reaction Products ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
Initial Force

The title compound has been prepared by elemental synthesis at high temperatures and also by reaction of Na4P2S6 · 6H2O with CsCl in aqueous solution. Both reaction products have closely related vibrational spectra which are assigned on the basis of a P2S64- anion with perturbed D3d symmetry. A normal coordinate analysis has been performed using a force Field with 4 initial force constants. The refined force Field, potential energy distribution (PED), mean amplitudes of vibration and Coriolis coupling constants are given.

Schwingungsberechnungen der Species Ti2Cl102− , Ti2Cl9− und TiCl5− / Molecular Vibration Analysis of Ti2Cl102− , Ti2Cl9− and TiCl5−

1979 ◽  
Vol 34 (3) ◽  
pp. 362-368 ◽  
Author(s):  
A. F. Demiray ◽  
W. Brockner ◽  
B. N. Cyvin ◽  
S. J. Cyvin
Keyword(s):  
Potential Energy ◽  
Matrix Method ◽  
Vibration Analysis ◽  
Molecular Model ◽  
Molecular Vibration ◽  
Normal Coordinate ◽  
Energy Distributions ◽  
Mean Amplitudes Of Vibration ◽  
Symmetry Coordinates ◽  
The Mean

AbstractNormal coordinate analyses of the chlorotitanate ions Ti2Cl102−Ti2Cl9− - and TiCl5− have been carried out following Wilson's FG matrix method. The final force constants are given in terms of symmetry coordinates, which are thoroughly specified for a Ti2Cl9− molecular model. Assignments of the vibrational frequencies of the title compounds are proposed, and the corresponding potential energy distributions are given. The final force fields were used to calculate the mean amplitudes of vibration, of which those of TiCl5− and selected values of Ti2Cl102− andTi2Cl9− are reported.

Molecular Vibrations of Gallium Trichloride Monomer with Application of the Keating Bending

1985 ◽  
Vol 40 (7) ◽  
pp. 714-718 ◽  
Author(s):  
B. N. Cyvin ◽  
S. J. Cyvin ◽  
G. Diaz ◽  
T. Mogstad ◽  
E. Rytter
Keyword(s):  
Force Field ◽  
Field Approximation ◽  
Normal Coordinate ◽  
Frequency Shifts ◽  
Mean Amplitudes Of Vibration ◽  
Central Force Field ◽  
Valence Force Field ◽  
New Type ◽  
The Mean ◽  
Gallium Trichloride

The vibrational spectra and previous normal coordinate analyses of GaCl3 are reviewed. The valence force field (VFF), Keating force field (KFF) and central force field (CFF) are investigated, taking into account isotopic frequency shifts and the mass influence on Coriolis constants. It seems that KFF is an appropriate force field approximation. In its definition a new type of internal coordinates, the Keating's bending, is invoked. A final force Field is tentatively determined and used to calculate the mean amplitudes of vibration.

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.

Kraftkonstanten, mittlere Schwingungsamplituden, Coriolis-Kopplungskonstanten und thermodynamische Funktionen der Moleküle WOCl4 und WOBr4 / Force Constants, Mean Amplitudes, Coriolis Coupling Constants, Thermodynamic Functions, WOCl4 , WOBr4

1974 ◽  
Vol 29 (4) ◽  
pp. 620-623 ◽  
Author(s):  
W. Brockner ◽  
H. Hovdan ◽  
S. J. Cyvin
Keyword(s):  
Thermodynamic Functions ◽  
Ideal Gas ◽  
Force Constants ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Mean Amplitudes Of Vibration ◽  
Amplitude Correction ◽  
Different Temperatures ◽  
Harmonic Oscillator Approximation ◽  
The Mean

A normal co-ordinate analysis of the molecules W 0Cl4 and WOBr4 has been carried out following W ilson’s FG matrix method. Valence force constants based on known (WOCl4) and estimated (WOBr4) molecular parameters have been evaluated. The results support the assignment of the known Raman spectra of W0Cl4 . Also the mean amplitudes of vibration and the perpendicular amplitude correction coefficients K have been computed for the temperatures T = 0 and T = 298 °K. Furthermore the Coriolis coupling constants of the ζz(EaxEb)- type have been determined. Some thermodynamic functions have also been calculated for an ideal gas state at one atmosphere pressure and different temperatures using the rigid rotor harmonic oscillator approximation.

Normal Coordinate Analysis and Mean Amplitudes of Vibration in Acetonitrile-Boron Trifluoride

1971 ◽  
Vol 26 (8) ◽  
pp. 1346-1356
Author(s):  
V. Devarajan ◽  
S. J. Cyvin
Keyword(s):  
Boron Trifluoride ◽  
Normal Coordinate Analysis ◽  
Coupling Constants ◽  
Coriolis Coupling ◽  
Normal Coordinate ◽  
Mean Amplitudes Of Vibration ◽  
First Time

A complete normal coordinate analysis for the complex acetonitrile-boron trifluoride has been carried out for the first time. Mean amplitudes of vibration, Bastiansen-Morino linear shrinkages, and the most important Coriolis coupling constants have also been determined

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