Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra

2021 ◽  
Author(s):  
Alexander Platonenko ◽  
Francesco Silvio Gentile ◽  
Fabien Pascale ◽  
Philippe D'Arco ◽  
Roberto Dovesi
Keyword(s):  
Raman Spectra ◽  
Mechanical Characterization ◽  
Quantum Mechanical ◽  
Infrared And Raman Spectra ◽  
Interstitial Carbon

scholarly journals Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

2020 ◽  
Vol 41 (17) ◽  
pp. 1638-1644 ◽  
Author(s):  
Francesco S. Gentile ◽  
Alexander Platonenko ◽  
Khaled E. El‐Kelany ◽  
Michel Rérat ◽  
Philippe D'Arco ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Mechanical Characterization ◽  
Quantum Mechanical ◽  
Infrared And Raman Spectra

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

Infrared and Raman Spectra of 1,2-Dichloroethane and its Deuterium Compound in the Gaseous, Liquid, and Solid States

1975 ◽  
Vol 53 (19) ◽  
pp. 2085-2094 ◽  
Author(s):  
S. Mizushima ◽  
T. Shimanouchi ◽  
I. Harada ◽  
Y. Abe ◽  
H. Takeuchi
Keyword(s):  
Internal Rotation ◽  
Raman Spectra ◽  
Mechanical Treatment ◽  
Quantum Mechanical ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Solid States ◽  
Quantum Mechanical Treatment ◽  
Wide Range ◽  
Free Molecules

The infrared and Raman spectra of 1,2-dichloroethane and its deuterium compound in the gaseous, liquid, and solid states have been remeasured in the wide range of wavelength by the experimental techniques developed recently. Normal coordinate treatments have been made for crystals as well as for free molecules by use of computer programs made by us, and all the vibrational frequencies observed for free molecules and crystals have been assigned satisfactorily. Our previous conclusions of the existence of the trans and gauche forms have been confirmed spectroscopically and, furthermore, supported theoretically by the quantum mechanical treatment of the internal rotation.

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

2021 ◽  
Vol 154 (17) ◽  
pp. 174707
Author(s):  
Alexander Platonenko ◽  
Fabio Colasuonno ◽  
Francesco Silvio Gentile ◽  
Fabien Pascale ◽  
Roberto Dovesi
Keyword(s):  
Raman Spectra ◽  
Mechanical Characterization ◽  
Ir And Raman Spectra ◽  
Quantum Mechanical ◽  
Vacancy Defects ◽  
Ir And Raman

Vibration spectra of sulphur tetranitride

1981 ◽  
Vol 46 (11) ◽  
pp. 2613-2619 ◽  
Author(s):  
Jiří Toužín
Keyword(s):  
Solid State ◽  
Raman Spectra ◽  
Normal Coordinate Analysis ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Vibration Spectra

Available data on infrared and Raman spectra of S4N4 in solid state and solutions have been verified and completed. On the basis of normal coordinate analysis an attempt has been made to define with more precision the interpretation of vibration spectra of this compound given in earlier reports.

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.

Infrared and Raman Spectra, conformations,ab initio calculations and spectral assignments of 1,3-disilabutane (SiH3CH2SiH2CH3)

2007 ◽  
Vol 38 (9) ◽  
pp. 1159-1173 ◽  
Author(s):  
Gamil A. Guirgis ◽  
Paul M. Mazzone ◽  
Daniel N. Pasko ◽  
Peter Klaeboe ◽  
Anne Horn ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Infrared And Raman Spectra
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