Atomic Interactions in a Boron-Rich Carbon-Containing Icosahedron: Para-Carborane

1987 ◽  
Vol 97 ◽  
Author(s):  
C. L. Beckel ◽  
G. E. Obarski ◽  
M. Z. Fuka ◽  
J. D. Fritts
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Quantum Mechanical ◽  
Infrared And Raman Spectra ◽  
Quantum Mechanical Calculations ◽  
Field Methods ◽  
Model Cluster ◽  
Atomic Interactions

ABSTRACTBoron carbides contain carbon atoms as substituents for boron in icosahedra. The B-C interaction is different in icosahedra from that in other geometric forms. Para-carborane, P-C2B10H12, offers an excellent system for the study of structure and interactions in boron-rich, carbon-containing icosahedra; its structure is well-characterized experimentally, and the infrared and Raman spectra have been observed and are relatively simple. Here we present an analysis of p-carborane by classical force field methods supplemented by quantum mechanical calculations. Complexity in the model cluster is introduced step-by-step beginning with B12 (Ih symmetry). The principal interaction constants extracted through interpretation of p-C2B10H12 spectra are kCB −2.0 × 105 dyne/cm, kBB (intrapentagon) −1.3 × 105 dyne/cm, and kBB (interpentagon) −1.55 × 105 dyne/cm.

A scaled force field for tetrahydrofuran and its isotopomers from quantum mechanical calculations and infrared and Raman spectra

1994 ◽  
Vol 315 ◽  
pp. 137-148 ◽  
Author(s):  
Enzo Gallinella ◽  
Beniamino Cadiolia ◽  
Jean Pierre Flament ◽  
Gaston Berthier
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Quantum Mechanical ◽  
Infrared And Raman Spectra ◽  
Quantum Mechanical Calculations

NIS, IR and Raman spectra with quantum mechanical calculations for analyzing the force field of hypericin model compounds

1999 ◽  
Author(s):  
Jozef Ulicny ◽  
Nicolas Leulliot ◽  
Lydie Grajcar ◽  
Marie-Hélène Baron ◽  
Hervé Jobic ◽  
...  
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Model Compounds ◽  
Ir And Raman

Infrared and Raman spectra of monochloro- and monobromodisilanes, a scaled ab initio force field, intensities, atomic polar tensors and effective charges for Si2H5Cl

1995 ◽  
Vol 51 (2) ◽  
pp. 215-235 ◽  
Author(s):  
D.C. McKean ◽  
A.L. McPhail ◽  
H.G.M. Edwards ◽  
I.R. Lewis ◽  
W.F. Murphy ◽  
...  
Keyword(s):  
Force Field ◽  
Ab Initio ◽  
Raman Spectra ◽  
Infrared And Raman Spectra ◽  
Effective Charges

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).

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−.

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.

Normal Coordinate Analysis of Benitoite (BaTiSi3O9) and its Constituent Ring

1992 ◽  
Vol 291 ◽  
Author(s):  
Charles C. Kim ◽  
M. I. Bell ◽  
D. A. McKeown
Keyword(s):  
Crystal Structure ◽  
Raman Spectra ◽  
Infrared Spectra ◽  
Normal Modes ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Structure Space ◽  
New Information ◽  
Atomic Interactions ◽  
Modes Of Vibration

ABSTRACTThe normal modes of vibration and their frequencies are calculated for benitoite, a mineral whose crystal structure (space group D23h) consists of three-membered silicate rings (Si3O9) linked by Ba+2 and Ti+4 ions. The calculation unambiguously assigns the normal modes to the lines in the Raman and infrared spectra and determines the atomic interactions. On the assumption that mode mixings and splittings due to inter-ring interactions are small, the normal frequencies of the isolated ring of C3h, symmetry are determined. The identification of normal modes characteristic of three-membered silicate rings may prove to be a valuable guide in the interpretation of the infrared and Raman spectra of amorphous silicates, potentially leading to new information on the ring statistics of these materials.

Quantum-mechanical calculations of the Raman spectra of Mg- and Fe-cordierite

2011 ◽  
Vol 96 (10) ◽  
pp. 1568-1574 ◽  
Author(s):  
R. Kaindl ◽  
D. M. Tobbens ◽  
U. Haefeker
Keyword(s):  
Raman Spectra ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Development of a True Transition State Force Field from Quantum Mechanical Calculations

2016 ◽  
Vol 12 (4) ◽  
pp. 1833-1844 ◽  
Author(s):  
Ádám Madarász ◽  
Dénes Berta ◽  
Robert S. Paton
Keyword(s):  
Transition State ◽  
Force Field ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
State Force
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