Theoretical Investigation of the Infrared Spectrum of 5‐Bromo‐2,4‐pentadiynenitrile from a CCSD(T)/B3LYP Anharmonic Potential

ChemPhysChem ◽  
2018 ◽  
Vol 19 (7) ◽  
pp. 822-826 ◽  
Author(s):  
Alain Dargelos ◽  
Panaghiotis Karamanis ◽  
Claude Pouchan
Keyword(s):  
Infrared Spectrum ◽  
Theoretical Investigation ◽  
Anharmonic Potential

Experimental and theoretical investigation of the far-infrared spectrum ofH2-He mixtures

1987 ◽  
Vol 36 (8) ◽  
pp. 3729-3735 ◽  
Author(s):  
George Birnbaum ◽  
G. Bachet ◽  
Lothar Frommhold
Keyword(s):  
Infrared Spectrum ◽  
Theoretical Investigation ◽  
Far Infrared

Absorption of oxygen in silicon in the near and the far infrared

1970 ◽  
Vol 317 (1528) ◽  
pp. 133-152 ◽  
Keyword(s):  
Infrared Spectrum ◽  
Isotope Shift ◽  
Normal Modes ◽  
Far Infrared ◽  
Uniaxial Stress ◽  
Absorption Bands ◽  
Clear Cut ◽  
Oxygen Complex ◽  
Anharmonic Potential ◽  
Modes Of Vibration

Previous work on oxygen in silicon has shown that oxygen dissolves interstitially in silicon forming a complex which may be approximately described as Si 2 O. Absorption bands of Si : O occur at 517, 1136 and 1203 cm -1 and these have been assigned by earlier authors to the v 2 (symmetric bending), v 3 (antisymmetric stretch) and v 1 (symmetric stretch) normal modes of vibration of Si 2 O. The present investigation confirms the v 3 origin of the 1136 cm -1 band (the well-known 9 μ m band) but we disagree with the earlier assignments of the 517 and 1136 cm -1 bands. The results reported here are relevant to organic siloxanes. We have extended the investigation of Si : O into the far infrared and we find sharp absorption lines at 29.3, 37.8, 43.3 and 49.0 cm -1 which we have assigned to the v 2 mode of Si 2 O. The isotope shift due to l8 O has been observed in the far infrared spectrum. Effects of uniaxial stress on the 29.3 cm -1 line have been investigated and are found to be consistent with the assignment to the v 2 mode. The main features of the far infrared spectrum are accounted for with a simple anharmonic potential which ignores coupling of the Si 2 O to the crystal lattice. We have investigated effects of uniaxial stress on the 517, 1136 and 1203 cm -1 bands of Si 2 O. Our stress results for the 1136 cm -1 band are consistent with the earlier v 3 assignment. Using our normal mode description, we conclude that the 1203 cm -1 band is a combination band involving v 3 and v 2 excitations. We have not been able to give a clear cut assignment to the 517 cm -1 band, but we suggest that v 1 type excitation may be involved. The appendix describes the stress splitting of the 836 cm -1 band of the silicon A centre in electron irradiated Si : O and our results confirm an earlier model for this centre. In all cases investigated here, the stress splittings arise from raising the orientational degeneracy of the oxygen complex.

scholarly journals Theoretical investigation of the infrared spectrum of small polyynes

2018 ◽  
Vol 20 (8) ◽  
pp. 5501-5508 ◽  
Author(s):  
Kirstin D. Doney ◽  
Dongfeng Zhao ◽  
John F. Stanton ◽  
Harold Linnartz
Keyword(s):  
Infrared Spectrum ◽  
Theoretical Investigation ◽  
Vibrational Frequencies

The ro-vibrational parameters of small polyynes are calculated at the CCSD(T)/ANO1 level, including the first anharmonic vibrational frequencies of tetraacetylene.

Infrared spectrum of cyclic ozone: A theoretical investigation

2005 ◽  
Vol 123 (20) ◽  
pp. 204324 ◽  
Author(s):  
Z.-W. Qu ◽  
H. Zhu ◽  
R. Schinke
Keyword(s):  
Infrared Spectrum ◽  
Theoretical Investigation

Fourier transform infrared spectrum of 13C32S2 in the 3v3 band region

1996 ◽  
Vol 89 (4) ◽  
pp. 1145-1155
Author(s):  
JACQUES WALRAND ◽  
GHISLAIN BLANQUET ◽  
JEAN-FRANCOIS BLAVIER ◽  
HARALD BREDOHL ◽  
IWAN DUBOIS
Keyword(s):  
Fourier Transform ◽  
Infrared Spectrum ◽  
Fourier Transform Infrared ◽  
Band Region

The far infrared spectrum of H2O2 observed and calculated rotational levels of the torsional states : (n, τ) = (0, 1), (0, 3) and (1, 1)

1988 ◽  
Vol 49 (11) ◽  
pp. 1901-1910 ◽  
Author(s):  
F. Masset ◽  
L. Lechuga-Fossat ◽  
J.-M. Flaud ◽  
C. Camy-Peyret ◽  
J.W.C. Johns ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
Far Infrared
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