Bonding Nature and Vibrational Signatures of Oxirane:(Water)n=1–3. Assessment of the Performance of the Dispersion-Corrected DFT Methods Compared to the ab initio Results and Fourier Transform Infrared Experimental Data

2011 ◽  
Vol 115 (24) ◽  
pp. 6688-6701 ◽  
Author(s):  
M. Cirtog ◽  
M. E. Alikhani ◽  
B. Madebène ◽  
P. Soulard ◽  
P. Asselin ◽  
...  
Keyword(s):  
Experimental Data ◽  
Fourier Transform ◽  
Ab Initio ◽  
Fourier Transform Infrared ◽  
Dft Methods

scholarly journals High-Resolution Infrared Spectroscopy of the v1+ v4Band of14NF3:Reductions of the Rovibrational Hamiltonian

2012 ◽  
Vol 9 (1) ◽  
pp. 253-259 ◽  
Author(s):  
Hamid Najib ◽  
Siham Hmimou ◽  
Hicham Msahal
Keyword(s):  
Experimental Data ◽  
Fourier Transform ◽  
Infrared Spectroscopy ◽  
Excited State ◽  
High Resolution ◽  
Infrared Spectrum ◽  
Fourier Transform Infrared ◽  
Sixth Order ◽  
Degenerate State ◽  
Unitary Equivalence

The high-resolution Fourier transform infrared spectrum of nitrogen trifluoride NF3has been studied in the v1+ v4perpendicular band region around 1523 cm−1. All experimental data have been refined applying various reduction forms of the effective rovibrational Hamiltonian developed for an isolated degenerate state of a symmetric top molecule. The v1= v4= 1 excited state of the14NF3oblate molecule was treated with models taking into account ℓ- andk-type intravibrational resonances. Parameters up to sixth order have been accurately determined and the unitary equivalence of the derived parameter sets in different reductions was demonstrated.

Matrix Isolation Fourier Transform Infrared and Ab Initio Studies of the 193-nm-Induced Photodecomposition of Formamide

1998 ◽  
Vol 102 (33) ◽  
pp. 6643-6650 ◽  
Author(s):  
J. Lundell ◽  
M. Krajewska ◽  
M. Räsänen
Keyword(s):  
Fourier Transform ◽  
Ab Initio ◽  
Matrix Isolation ◽  
Fourier Transform Infrared ◽  
193 Nm

Fourier-transform infrared and Raman spectra, and ab initio calculations for cadmium-n-di-iso-propylphosphorylguanidine-di-chloride (CdDPGCl2) complex

2002 ◽  
Vol 58 (9) ◽  
pp. 1853-1866 ◽  
Author(s):  
Claudio A Téllez ◽  
Eduardo Hollauer ◽  
Judith Felcman ◽  
Damiana C.N Lopes ◽  
Renata A Cattapan
Keyword(s):  
Fourier Transform ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Fourier Transform Infrared ◽  
Infrared And Raman Spectra

The Influence of pH on the Formation and Stability of Thaumasite

2012 ◽  
Vol 174-177 ◽  
pp. 268-274 ◽  
Author(s):  
Chang Hui Yang ◽  
Ben Wan Liu ◽  
Xiao Bin Xiang ◽  
Jing Zhang
Keyword(s):  
Experimental Data ◽  
Fourier Transform ◽  
Sodium Bicarbonate ◽  
Sodium Hydroxide ◽  
Sodium Sulfate ◽  
Fourier Transform Infrared ◽  
X Ray Diffraction ◽  
X Ray ◽  
Optimum Ph ◽  
Influence Of Ph

The samples were prepared to study the influence of pH on the formation and stability of thaumasite using Fourier transform infrared and X-ray diffraction to analyze the composition of the samples. The erosion solutions with the pH arranged from 9.5 to 13.5 prepared by sodium bicarbonate, sodium hydroxide and 5% sodium sulfate. The experimental data for three years has been given in the paper. The result of the research indicates that the value of pH at 10.5 is the optimum pH for the forming of thaumasite and when the pH comes up to 11.5, thaumastie can form but it will decompose in the solution.

The (n00), n=3, 4, and 6, local mode states of H3SiD: Fourier transform infrared and laser photoacoustic spectra and ab initio calculations of spectroscopic parameters

2001 ◽  
Vol 114 (20) ◽  
pp. 8844-8854 ◽  
Author(s):  
H. Bürger ◽  
M. Lecoutre ◽  
T. R. Huet ◽  
J. Breidung ◽  
W. Thiel ◽  
...  
Keyword(s):  
Fourier Transform ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Fourier Transform Infrared ◽  
Local Mode ◽  
Spectroscopic Parameters ◽  
Photoacoustic Spectra
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