High-resolution stimulated Raman spectroscopy and analysis of the ν 1 , 2ν 1 -ν 1 , ν 2 , 2ν 2 , and 3ν 2 -ν 2 bands of CF4

The spectra of the ν1, 2ν1–ν1, ν2, 2ν2, and 3ν2–ν2 bands of CF4 were obtained with a quasi-continuous wave stimulated Raman spectrometer. These five bands were studied at a temperature of 135 and 300 K (for the hot bands). The spectrum of ν1 was obtained at a sample pressure of 2 mbar. For the spectra of the other regions, which are much weaker, higher pressures were used. The analysis has been performed thanks to the xtds and spview softwares developed in Dijon for such highly symmetric molecules. Combining the present results with a previous infrared study, we could determine a very accurate value for the C–F equilibrium bond length, i.e. re = 1.31588(6) A. Copyright © 2013 John Wiley & S…

First High-Resolution Raman Spectrum and Analysis of the ν5 Bending Fundamental of SF6

Abstract The high-resolution Raman spectrum of the Q , R , and S branches of the ν 5 bending fundamental of SF 6 has been recorded at a temperature of 195 K (dry ice) and a pressure of 39 mbar. This is the first study ever performed of a ν 5 band of an XY 6 molecule. It has been analyzed thanks to the HTDS software ( http://www.u-bourgogne.fr/LPUB/shTDS.html ) developed in Dijon. This contribution should be of help in understanding the role hot bands in the strong absorbing ν 3 region.

High-resolution stimulated Raman spectroscopy and analysis of the ν 1 band of osmium tetroxide

D.B.P. and R.Z.M. acknowledge the financial support of the Ministry of Science and Innovation through research grant no. FIS2009-08069.

High-Resolution Spectroscopy and Structure of Osmium Tetroxide. A Benchmark Study on 192OsO4

Osmium tetroxide (OsO(4)) is a heavy tetrahedral molecule that constitutes a benchmark for quantum chemistry calculations. Its favorable spin statistics (due to the zero nuclear spin of oxygen atoms) is such that only A(1) and A(2) (T(d) symmetry) rovibrational levels are allowed, leading to a dense but quite easily resolvable spectrum. We reinvestigate here the ν(1)/ν(3) stretching fundamental (940-980 cm(-1)) dyad region and perform new assignments and effective Hamiltonian parameter fits for the main isotopologue ((192)OsO(4)). We also investigate the ν(2)/ν(4) bending fundamental dyad (300-360 cm(-1)) for the first time and perform a preliminary analysis. New experimental data have been…

Simultaneous Analysis of the ν2 Raman and ν2 + ν6 Infrared Spectra of the SF6 Molecule

High-resolution Raman spectra of the nu(2) band of SF(6) have been recorded at a temperature of 195 K (dry ice) and a pressure of 39 mbar. These spectra were analyzed using a new set of programs specially written for XY(6) molecules. These programs, called HTDS (highly spherical top data system) in reference to the set of programs called STDS (spherical top data system written for XY(4) molecules) can be freely accessible through ftp (user anonymous) at jupiter.u-bourgogne.fr or on the web at the URL http://www.u-bourgogne.fr/LPUB/shTDS.html. The study of nu(2) was made using a Hamiltonian developed through the third order. Four parameters were determined. The standard deviation obtained us…

High-resolution Raman spectroscopy of the ν1 region and Raman-Raman double resonance spectroscopy of the 2ν1-ν 1 band of 32SF6 and 34SF 6. Determination of the equilibrium bond length of sulfur hexafluoride

The ν1 region of 32SF6 and 34SF6 has been studied by stimulated Raman spectroscopy. For both isotopomers, a detailed analysis has been performed. Several hot bands (ν1+ν6-ν6, ν1+2ν 6-2ν6, ν1+ν5-ν 5) have been taken into account to calculate synthetic spectra that satisfactorily reproduce the experimental data. These results, together with the previous studies of the other fundamental bands have allowed us to determine the equilibrium bond length of sulfur hexafluoride as r e=1.5560(1) Å, in very good agreement with recent ab initio calculations. The 2ν1-ν1 band has also been studied for both isotopomers by Raman-Raman double resonance spectroscopy and the resulting spectra have been analyze…

Analysis of the Spectrum of Ethylene in the 800–1500 cm-1 Region Using Tensorial Formalism: Frequencies and Intensities

Study of the Fundamental Bands of 70GeD4 by High-Resolution Raman and Infrared Spectroscopy: First Experimental Determination of the Equilibrium Bond Length of Germane

Abstract The four fundamental bands of 70 GeD 4 have been analyzed using the STDS software developed in Dijon (http://www.u-bourgogne.fr/LPUB/sTDS.html). Both infrared and Raman spectra were used to observe all fundamental bands. Infrared spectra of monoisotopic 70 GeD 4 were recorded in the regions 600 and 1500 cm −1 using the Bruker 120HR interferometer at Wuppertal. The resolution (1/maximum optical path difference) was between 2.3 and 3.3×10 −3 cm −1 for the ν 3 and ν 4 infrared-active fundamental bands as well as for the interacting ν 2 band. A high-resolution stimulated Raman spectrum of the ν 1 band has been recorded in Madrid. The instrumental resolution of the Raman spectrum was 3.…

High-Resolution Stimulated Raman Spectroscopy and Analysis of the ν1 Stretching Band of GeD4

The high-resolution stimulated Raman spectrum of the ν1 band of GeD4 with natural isotopic abundance germanium has been recorded. It has been analyzed as part of the ν1/ν3 stretching dyad. The ν1 and ν3 band centers have been deduced for all the isotopologues. Copyright © 2006 John Wiley & Sons, Ltd.

High-resolution stimulated Raman spectroscopy and analysis of the nu2, nu5 and 2 nu6 bands of 34SF6

9 p.Special Issue: Nineteenth Colloquium on High Resolution Molecular Spectroscopy, Salamanca 11–16 September 2005

High‐resolution stimulated Raman spectroscopy and analysis of line positions and assignments for the ν 2 and ν 3 bands of 13 C 2 H 4

High-resolution stimulated Raman spectra of13C2H4 in the regions of the ν2 and ν3 Raman active modes have been recorded at two temperatures (145 and 296 K) based on the quasi continuous-wave (cw) stimulated Raman spectrometer at Instituto de Estructura de la Materia IEM-CSIC in Madrid. A tensorial formalism adapted to X2Y4 planar asymmetric tops with D2h symmetry (developed in Dijon) and a program suite called D2hTDS (now part of the XTDS/SPVIEW spectroscopic software) were proposed to analyze and calculate the high-resolution spectra. A total of 103 and 51 lines corresponding to ν2 and ν3 Raman active modes have been assigned and fitted in wavenumber with a global root mean square deviatio…

High-Resolution Infrared and Raman Spectroscopy of SF6 : The State-of-the-Art in June 2006