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Infrared spectra of deuterated monofluoroacetylene, DCCF, have been recorded in the region between 320 and 850 cm?1 at an effective resolution ranging from 0.0024 to 0.0031 cm?1. In total, 6650 rotation vibration transitions were assigned to 37 bands involving the bending states with v4 + v5 and |l4+l5|, respectively, up to 3, allowing the characterisation of the ground state and of 18 vibrationally excited states. The vν5 bending fundamental has been studied for the first time. In addition, the difference band v3 ← v4 has been detected and analysed. All the assigned transitions have been fitted simultaneously by adopting a model Hamiltonian that takes into account the vibration and rotation l?type resonances. Rotational transitions in the ground and in bending excited states reported in the literature have been included in the global analysis. The set of 57 derived spectroscopic parameters reproduces 6130 infrared and 90 microwave and millimetre?wave transitions satisfactorily with root mean square values of 5.3 × 10?4 cm?1 and 77 kHz, respectively. 相似文献
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The fundamental bending ro-vibrational bands and a number of overtone, combination and hot bands of 13C2HD have been recorded by Fourier transform infrared spectroscopy in the range 450–2100 cm?1. In addition, the ν 5 ← ν 4 band, centred at 164.65 cm?1, has been identified in the spectrum of 13C2H2. The data were analysed simultaneously in a global fit that has provided very accurate rotational and vibrational parameters for the ground and vibrationally excited states. 相似文献
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《Molecular physics》2012,110(21-22):2621-2632
The vibration–rotation spectra of 13C substituted acetylene, 13C2H2, have been recorded in the region between 60 and 2600?cm?1 at an effective resolution ranging from 0.001 to 0.006?cm?1. Three different instruments were used to collect the experimental data in the extended spectral interval investigated. In total 9529 rotation vibration transitions have been assigned to 101 bands involving the bending states up to v tot?=?v 4?+?v 5?=?4, allowing the characterization of the ground state and of 33 vibrationally excited states. All the bands involving states up to v tot?=?3 have been analyzed simultaneously by adopting a model Hamiltonian which takes into account the vibration and rotation l-type resonances. The derived spectroscopic parameters reproduce the transition wavenumbers with a RMS value of the order of the experimental uncertainty. Using the same model, larger discrepancies between observed and calculated values have been obtained for transitions involving states with v tot?=?4. These could be satisfactorily reproduced only by adopting a set of effective constants for each vibrational manifold, in addition to the previously determined parameters, which were constrained in the analysis. 相似文献
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The infrared spectrum of 12C2HD has been observed between 1800 and 4700?cm?1 by Fourier transform spectroscopy. The ν1, ν2 and ν3 absorption bands and the associated hot and combination bands involving the bending modes up to υt?=?υ4?+?υ5?=?2 have been investigated. Altogether, 60 vibrational bands were analysed, leading to the spectroscopic characterization of 31 vibrationally excited states. Several perturbations have been observed, but the transitions involving the perturbing states have not been detected. As a consequence, an appropriate treatment of the vibrational or ro-vibrational interactions has not been possible. A tentative assignment of the perturbing states has been proposed. Eventually, global fits for each fundamental vibration and its associated cold and hot bands have been performed. 相似文献
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O.N. Ulenikov G.A. Onopenko E.S. Bekhtereva T.M. Petrova A.M. Solodov A.A. Solodov 《Molecular physics》2013,111(5):637-647
The combination band ν5 + ν12 of ethylene, C2H4, has been recorded for the first time with a high resolution Fourier transform spectrometer Bruker IFS 125HR. Assignments of transitions and preliminary rotational analysis are made. Two models (Hamiltonian of the isolated vibrational state and Hamiltonian that takes into account resonance interactions) are used. Influence of the local resonance interactions on the parameters and reproduction power of the models is discussed. 相似文献
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Thirty four cold bands and 37 hot bands are reported from the high resolution FT absorption spectrum of 13CH12CH, all leading to vibrational states located between 3800 and 6750?cm?1. Each band has been vibrationally assigned and rotationally analysed. The band centres and rotational constants are listed. 相似文献
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The infrared active ν7 and ν5 fundamentals of disilane, coupled by an x,y Coriolis interaction, have been analysed on a Fourier transform spectrum between 2120 and 2225?cm?1, at the Doppler limited spectral resolution. A Fermi resonance with 2ν 2?+?ν9 affects the Δ K?=?1 side of ν7, and both ν7 and ν5 show the effects of several additional localized perturbations. Line splittings in the ν5 transitions are not observed, showing that the torsional splitting in the ν5 excited state and in the vibrational ground state are almost equal. The intrinsic torsional splitting of ν7 is found to be smaller than in the ground vibrational state by 0.0085?cm?1. This splitting value and those found for the other two infrared active degenerate fundamentals, ν8 and ν9, follow the trend expected from our theoretical predictions. Exploratory numerical calculations show that the decrease of the torsional splittings, observed in the fundamental degenerate vibrational states of disilane, can actually be accounted for by the head–tail and torsional Coriolis coupling of all the degenerate vibrational fundamentals, in several torsional states. 相似文献
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《Journal of Molecular Spectroscopy》1987,125(1):233-242
Measurements of the rotational spectrum of the C4v molecule IOF5 are reported for the excited vibrational state v11(E) = 1 for the transitions J13 ← 12, 14 ← 13, 16 ← 15, and 17 ← 16 (55–72 GHz) including the observation of the kl = −1 (q−), l-doubling effect. Detailed assignments of the E-state spectrum are presented based on the overlapping quadrupole structure. These data are analyzed together with earlier results for the excited vibrational state v6(B1) = 1 to give information concerning the ν6(B1)-ν11(E) Coriolis interaction and the (Δl, Δk) = (2, 2) (q+) and (2, −2) (q−)l-resonance interactions. It is found that q11− = −2.57(10) MHz, |q11+| = 0.094(20) MHz, Δ = ν6 − ν11 = 45.2(7) cm−, ζ11,11z = +0.18(1) and |ζ6,11y| = 0.73(4). 相似文献
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The He2 band systems and are described in detail, and the i and l states characterized. A number of significant perturbations in the i and l states are identified, and the possible perturber states discussed. The following molecular constants (cm?1) are reported:
State | |||||
1707.95 | 35.00 | 7.242g | 0.222 | 1.0782 | |
1703.86 | 34.97 | 7.2264 | 0.2188 | 1.0794 |