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

Perfluormethyl-Element-Liganden, XI Die Schwingungsspektren von (CF3)2EMn(CO)5 (E=P, As) / Perfluoromethyl Element Ligands, XI. Vibrational Spectra of (CF3)2EMn(CO)5 (E = P, As)

1975 ◽  
Vol 30 (7-8) ◽  
pp. 539-543 ◽  
Author(s):  
Reinhard Demuth ◽  
Joseph Grobe ◽  
Robert Rau
Keyword(s):  
Liquid Phase ◽  
Force Field ◽  
Gas Phase ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Ir And Raman Spectra ◽  
Normal Coordinate ◽  
Ir And Raman

The gas phase IR and liquid phase IR and Raman spectra of (CF3)2PMn(CO)5 and (CF3)2AsMn(CO)6 have been recorded. The spectra are assigned on the basis of a normal coordinate analysis using a transferred force field.

Studies of silyl and germyl group VI species. Part VI. Synthesis and vibrational spectra of methylthiosilanes

1981 ◽  
Vol 59 (19) ◽  
pp. 2909-2920 ◽  
Author(s):  
John E. Drake ◽  
Boris M. Glavinčevski ◽  
Layla N. Khasrou
Keyword(s):  
Force Field ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Ir And Raman Spectra ◽  
Normal Coordinate ◽  
Group Vi ◽  
Valence Force ◽  
Valence Force Field ◽  
Ir And Raman

Methylthiosilanes of the type (CH3)nH3−nSiSCH3, n = 0–3, and (CH3)HSi(SCH3)2 have been prepared. Their ir and Raman spectra were recorded and assigned. The assignments were supported by normal coordinate analyses based on a modified valence force field.

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.

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

scholarly journals Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

2019 ◽  
Vol 21 (37) ◽  
pp. 20939-20950 ◽  
Author(s):  
Alexander Platonenko ◽  
Francesco Silvio Gentile ◽  
Fabien Pascale ◽  
Anna Maria Ferrari ◽  
Maddalena D’Amore ◽  
...  
Keyword(s):  
Raman Spectra ◽  
Ir And Raman Spectra ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Vibrational Properties ◽  
Bulk Silicon ◽  
Mechanical Investigation ◽  
Crystal Code ◽  
Substitutional Defects ◽  
Ir And Raman

The vibrational Infrared (IR) and Raman spectra of seven substitutional defects in bulk silicon are computed, by using the quantum mechanical CRYSTAL code, the supercell scheme, an all electron Gaussian type basis set and the B3LYP functional.

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