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81.
82.
S.N. Mikhailenko K.A. Keppler Albert G. Mellau B.P. Winnewisser M. Winnewisser Vl.G. Tyuterev 《Journal of Quantitative Spectroscopy & Radiative Transfer》2008,109(16):2687-2696
Water vapor infrared spectra have been measured using the Bruker IFS 120 HR Fourier transform spectrometer at the Physikalisch-Chemisches Institut of the Justus-Liebig-Universität Giessen. Spectra were recorded at pressure-broadening-limited resolution and at room temperature in the range of 1900-6600 cm−1. The use of fully evacuated transfer optics and a White-type multireflection cell made it possible to obtain pressure×pathlength products up to 31.27 mbar×288.5 m. These spectra have previously been used to determine experimental values of rovibrational line positions and upper energy levels of the 2ν2, ν1, and ν3 bands [Mikhailenko SN, Tyuterev VlG, Keppler KA, Winnewisser BP, Winnewisser M, Mellau G, et. al. The 2ν2 band of water: analysis of new FTS measurements and high-Ka transitions and energy levels. J Mol Spectrosc 1997;184: 330-49] and of the 3ν2, ν1+ν2, and ν2+ν3 bands [Mikhailenko SN, Tyuterev VlG, Starikov VI, Albert KK, Winnewisser BP, Winnewisser M, et al. Water spectra in the region 4200-6250 cm−1, extended analysis of ν1+ν2, ν2+ν3, and 3ν2 bands and confirmation of highly excited states from flame spectra and from atmospheric long-path observations. J. Mol. Spectrosc. 2002; 213: 91-121].This work presents the intensities of 3769 lines for the weak and medium transitions in the spectral range indicated. These data provide an independent source of experimental information which is complementary to intensity data available in the literature and can thus help to evaluate experimental errors and the reliability of these spectral line parameters. 相似文献
83.
Summary An extended Keating’s model with two-bond-stretching and one-angle-bending force constants within the rigid-ion approximation
is applied to the investigation of the lattice dynamics of CdGeAs2. Five model parameters of the theory are determined by a least-square fitting to the infrared reflectivity measurements.
The phonon spectrum along two high-symmetry directions and the one-phonon density of states are calculated. The theoretical
values of the elastic constants, the constant-volume specific heat and the Debye temperature show a reasonable agreement with
the experimental data reported by other authors. 相似文献
84.
The real multiparticle Hamiltonian for a solid with a Coulomb interaction between electrons and nuclei is used in the approximation of dynamic independence of the electrons from the ionic and valence shells to obtain an expression for the crystal energy in terms of the ion-ion interaction and the pseudopotential for the interaction of a valence electron with an ion. A correction to the dynamic matrix due to the existence of a three-particle interaction among ions is found.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 9, pp. 88–94, September, 1970. 相似文献
85.
S. Mikhailenko A. Barbe Vl.G. Tyuterev L. Regalia J.J. Plateaux 《Journal of Molecular Spectroscopy》1996,180(2):227-235
Using a Fourier transform spectrometer, we have recorded the spectra of ozone in the region of 4600 cm−1, with a resolution of 0.008 cm−1. The strongest absorption in this region is due to the ν1+ ν2+ 3ν3band which is in Coriolis interaction with the ν2+ 4ν3band. We have been able to assign more than 1700 transitions for these two bands. To correctly reproduce the calculation of energy levels, it has been necessary to introduce the (320) state which strongly perturbs the (113) and (014) states through Coriolis- and Fermi-type resonances. Seventy transitions of the 3ν1+ 2ν2band have also been observed. The final fit on 926 energy levels withJmax= 50 andKmax= 16 gives rms = 3.1 × 10−3cm−1and provides a satisfactory agreement of calculated and observed upper levels for most of the transitions. The following values for band centers are derived: ν0(ν1+ ν2+ 3ν3) = 4658.950 cm−1, ν0(3ν1+ 2ν2) = 4643.821 cm−1, and ν0(ν2+ 4ν3) = 4632.888 cm−1. Line intensities have been measured and fitted, leading to the determination of transition moment parameters for the two bands ν1+ ν2+ 3ν3and ν2+ 4ν3. Using these parameters we have obtained the following estimations for the integrated band intensities,SV(ν1+ ν2+ 3ν3) = 8.84 × 10−22,SV(ν2+ 4ν3) = 1.70 × 10−22, andSV(3ν1+ 2ν2) = 0.49 × 10−22cm−1/molecule cm−2at 296 K, which correspond to a cutoff of 10−26cm−1/molecule cm−2. 相似文献
86.
Summary The vibrational spectrum and one-phonon density of states of a chalcopyrite crystal AgGaS2 are calculated in an extended Keating’s model with two-bond-stretching and one-bond-bending force constants. Three charges
of ions and three force constants are determined by a least-square fitting to experimental frequencies of long-wave phonons
taken from Raman-scattering experiments. The calculated constant-volume specific heat, Debye temperature and elastic constants,
of AgGaS2 are in agreement with the experimental data of other authors. 相似文献
87.
Using the model of rigid ions bound by short-distance forces the lattice dynamics of the CuA1S2 crystal with chalcopyrites structure are investigated. The model parameters are determined from experiments on infrared reflection and combination scattering of light. The phonon spectrum is calculated in the center of the Brillouin zone and in directions of high symmetry. Oscillator amplitudes for frequencies active in IR reflection and components of the static dielectric permeability tensor are calculated. 相似文献
88.
Holka F Szalay PG Fremont J Rey M Peterson KA Tyuterev VG 《The Journal of chemical physics》2011,134(9):094306
High level ab initio potential energy functions have been constructed for LiH in order to predict vibrational levels up to dissociation. After careful tests of the parameters of the calculation, the final adiabatic potential energy function has been composed from: (a) an ab initio nonrelativistic potential obtained at the multireference configuration interaction with singles and doubles level including a size-extensivity correction and quintuple-sextuple ζ extrapolations of the basis, (b) a mass-velocity-Darwin relativistic correction, and (c) a diagonal Born-Oppenheimer (BO) correction. Finally, nonadiabatic effects have also been considered by including a nonadiabatic correction to the kinetic energy operator of the nuclei. This correction is calculated from nonadiabatic matrix elements between the ground and excited electronic states. The calculated vibrational levels have been compared with those obtained from the experimental data [J. A. Coxon and C. S. Dickinson, J. Chem. Phys. 134, 9378 (2004)]. It was found that the calculated BO potential results in vibrational levels which have root mean square (rms) deviations of about 6-7 cm(-1) for LiH and ~3 cm(-1) for LiD. With all the above mentioned corrections accounted for, the rms deviation falls down to ~1 cm(-1). These results represent a drastic improvement over previous theoretical predictions of vibrational levels for all isotopologues of LiH. 相似文献