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

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

Quantum-mechanical calculations of atoms charge state in Cd2P3Cl(Br,I) single crystals

2003 ◽  
Vol 13 (0) ◽  
pp. 95-105
Author(s):  
В. М. Жихарев ◽  
І. Д. Сейковський
Keyword(s):  
Single Crystals ◽  
Charge State ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Crystal Forms of Semisynthetic Ergot Alkaloid Terguride

2002 ◽  
Vol 67 (4) ◽  
pp. 479-489 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Ladislav Cvak ◽  
Alexandr Jegorov ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ergot Alkaloid ◽  
Simplified Model ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
X Ray Diffraction ◽  
Torsion Angles ◽  
Crystal Forms ◽  
X Ray ◽  
Independent Molecules

Two new structures of semisynthetic ergot alkaloid terguride created by unusual number of symmetry-independent molecules were determined by X-ray diffraction methods at 150 K. Form A (monoclinic, P212121, Z = 12) contains three symmetry-independent terguride molecules and two molecules of water in the asymmetric part of the unit cell. The form CA (monoclinic, P21, Z = 8) is an anhydrate remarkable by the presence of four symmetry-independent molecules in the crystal structure. Conformations of twelve symmetry-independent molecules that were found in four already described terguride structures are compared with torsion angles obtained by ab initio quantum-mechanical calculations for the simplified model of N-cyclohexyl-N'-diethylurea.

Chemical accuracy from ‘Coulomb hole’ extrapolated molecular quantum-mechanical calculations

2001 ◽  
Vol 567-568 ◽  
pp. 375-384 ◽  
Author(s):  
K.L Bak ◽  
A Halkier ◽  
P Jørgensen ◽  
J Olsen ◽  
T Helgaker ◽  
...  
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Coulomb Hole

Quantum mechanical calculations on phenoxathiin and azaphenoxathiins heterocycles

2005 ◽  
Vol 723 (1-3) ◽  
pp. 223-230 ◽  
Author(s):  
Iman A. Gad El-karim
Keyword(s):  
Quantum Mechanical ◽  
Quantum Mechanical Calculations

Quantum mechanical calculations on barriers to internal rotation

1968 ◽  
Vol 11 (4) ◽  
pp. 344-357 ◽  
Author(s):  
M. -Cl. Moireau ◽  
A. Veillard
Keyword(s):  
Internal Rotation ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Barriers To Internal Rotation
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