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 IR spectrum of AsH2D: Ro-vibrational analysis of the bending triad bands , , and

Abstract The infrared spectrum of the AsH2D molecule has been measured in the region of the three bending fundamental bands on a Fourier transform spectrometer with a resolution of 0.0024 cm−1 and analyzed for the first time. More than 7500 normally allowed and in addition about 600 forbidden, but perturbation-activated transitions with J max = 21 , K a max = 20 and K c max = 21 have been assigned to the bands ν 3 , ν 4 , and ν 6 . The measured transition wavenumbers were used to determine 1047 upper energy values. These energies were fitted with a Watson-type Hamiltonian in A reduction and IIIl representation taking into account resonance interactions between all three bending states, (001…

High-Resolution Spectroscopy and Analysis of the nu(4) Bending Region of SF(6) near 615 cm(-1).

The high-resolution Fourier transform spectrum of the nu(4) bending region of SF(6) near 615 cm(-1) has been recorded at 213 K. We were able to perform a simultaneous analysis of the nu(4) and nu(4) + nu(6) - nu(6) bands of the main isotopomer, namely (32)SF(6). This is the first detailed analysis of a hot band for this molecule. The nu(4) band of (34)SF(6) was also analyzed and the Q branch of the nu(4) band of (33)SF(6) was identified. In both cases we used the HTDS software developed in Dijon. Copyright 2001 Academic Press.

The bending triad of the quasi-spherical top molecule SO2F2 in the 550 cm(-1) region

International audience; The analysis of the v(3)/v(7)/v(9) bending triad of SO2F2 has been recently performed with the Watson's Hamiltonian up to octic terms employing 79 rovibrational parameters but including only the first order Coriolis interaction terms, fixed to ab initio values [H. Burger, J. Demaison, F. Hegelund, L. Margules, I. Merke, J. Mol. Struct. 612 (2002) 133-141]. Since SO2F2 is a quasi-spherical top, it can also be considered as derived from the SO42- sulfate ion. We have thus developed a new tensorial formalism in the O(3) > Td > C2v group chain [M. Rotger, V. Boudon, M. Loete, J. Mol. Spectrosc. 216 (2002) 297-307]. This approach allows a systematic development of rovibra…

High-resolution study of some doubly excited vibrational states of PH2D: the m1 + m2, m2 + m5, m2 + m3, and m2 + m6 bands

Abstract The absorption bands ν 1 + ν 2 , ν 2 + ν 3 , and ν 2 + ν 6 of PH 2 D have been recorded for the first time using a high-resolution Bruker 120 HR interferometer, and rotationally analyzed. Some transitions belonging to the very weak band ν 2 + ν 5 and enhanced in intensity by strong interactions with the ν 1 + ν 2 band were also assigned. Sets of parameters obtained from the fit reproduce experimental line position of the bands ν 1 + ν 2 and ν 2 + ν 3 with about the experimental accuracy. The residuals of the ro-vibrational energies of the ν 2 + ν 6 band are about 10 times larger. Reasons for the poorer reproduction of the latter data are given.

Study of the v3 = 1 State of 80SeF6 by Fourier Transform Spectroscopy

The Fourier transform infrared spectrum of monoisotopic 80SeF6 has been recorded in the 760-792 cm-1 region with an effective resolution of ca. 2.3 x 10(-3) cm-1. The 80SeF6 sample was prepared by burning monoisotopic 80Se powder (99.2%) in an excess of fluorine. The analysis of infrared transitions of the nu3 band enabled the determination of parameters of the Hamiltonian developed up to the third order and the fourth order. The standard deviation obtained is equal to 4 x 10(-4) cm-1 for the third-order development and 3.2 x 10(-4) cm-1 for the fourth-order development. In the two analyses, 2900 lines were assigned and fitted. Copyright 1997 Academic Press. Copyright 1997Academic Press

Ab InitioCalculations and High-Resolution Spectroscopy of the Bending Pentad of SiH2D2in the 10–16 μm Region

Abstract The SiH 2 D 2 asymmetric top has nine vibrational modes, five of them forming a pentad strongly perturbed by Coriolis interactions. High-level ab initio calculations of SiH 2 D 2 have been performed which yield numerous spectroscopic parameters related to the harmonic and anharmonic force fields. The bending pentad comprising ν 4 (A 1 ), ν 7 (B 1 ), ν 5 (A 2 ), ν 9 (B 2 ), and ν 3 (A 1 ) has been studied by high-resolution Fourier transform spectroscopy; the region 600–1050 cm −1 has been investigated with a resolution of ca. 4 × 10 −3 cm −1 . Raman BOXCARS spectroscopy has been used for the infrared inactive ν 5 band. The Raman apparatus function was 0.0054 cm −1 . Assignments of …

High-resolution Fourier transform infrared spectroscopy and analysis of the ν3 fundamental band of P4

Abstract We present the first high-resolution infrared absorption study of the ν 3 fundamental of white phosphorus, P 4 . This spectrum has been analyzed using the STDS (Spherical Top Data System) software. The band center lies at 466.286 cm −1 . With the approximation ( Bζ ) 3 =− B 0 /2, we found that the ground-state bond length is r 0 =219.58 pm. This value is consistent with that of ab initio studies reported previously but significantly different from a value obtained from a Raman study.

High-resolution spectroscopy and analysis of the ν4 band of 80SeF6

Abstract The Fourier-transform spectrum of the ν4 bending region of 80 SeF 6 around 435 cm −1 has been recorded at a temperature of 217 K with a resolution of 2.3×10 −3 cm −1 . This fundamental has been analyzed using the set of programs called highly spherical top data system (HTDS). Altogether 958 transitions were assigned and fitted with an rms of 0.0003 cm −1 . The effective Hamiltonian was developed up to the fourth order. Parameters and simulations are presented. The ν4 band center is located at 435.099 cm −1 .

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

High resolution study of AsHD2: Ground state and the three bending fundamental bands v(3), v(4), and v(6)

International audience; For the first time the infrared spectrum of the AsHD2 molecule has been measured in the region of the bending fundamental bands v(3), v(4), and v(6) on a Fourier transform spectrometer with a resolution of 0.0024 cm(-1) and analyzed. More than 5500 transitions with J(max) = 26 have been assigned and used both to obtain "ground state combination differences" and for the determination of upper state ro-vibrational energies of the triad (001000), (000100), and (000001). Rotational parameters including centrifugal distortion coefficients up to octic terms of the ground vibrational state were calculated by fitting more than 500 "ground state combination differences" with …