Home About us Contact
|
Home About us Contact | ||
|
|
||
Symmetric Stretching Mode (symmetric + stretching_mode)
Selected AbstractsInfrared spectra of water molecule encapsulated inside fullerene studied by instantaneous vibrational analysis,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 10 2009Kiyoshi Yagi Abstract Instantaneous vibrational analysis (IVA) is proposed for computing the infrared spectrum of dynamically fluctuating system, and applied to a water molecule encapsulated into fullerene (H2O@C60). A molecular dynamics simulation is first carried out to generate an ensemble of configurations averaging the rotational and translational motion of H2O inside fullerene. At each configuration, instantaneous vibrational frequencies of the water molecule are computed by the vibrational configuration interaction method, which are then employed to construct the line-shape of the spectrum. The vibrational spectrum in the OH stretching region is computed at a temperature of 10 and 100 K based on a direct potential energy surface incorporating the electronic structure theory. It is found that the vibrational frequency of the symmetric stretching mode is blue-shifted compared to that of isolated water, whereas that of the asymmetric stretching mode exhibits no shift in average. The relation between IVA and instantaneous normal mode analysis is presented, and their performances are compared. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] Raman spectroscopic study of the phosphate mineral churchite-(Y) YPO4·2H2OJOURNAL OF RAMAN SPECTROSCOPY, Issue 2 2010Ray L. Frost Abstract Raman spectroscopy has been used to study the rare-earth mineral churchite-(Y) of formula (Y,REE)(PO4) ·2H2O, where rare-earth element (REE) is a rare-earth element. The mineral contains yttrium and, depending on the locality, a range of rare-earth metals. The Raman spectra of two churchite-(Y) mineral samples from Jáchymov and Medv,dín in the Czech Republic were compared with the Raman spectra of churchite-(Y) downloaded from the RRUFF data base. The Raman spectra of churchite-(Y) are characterized by an intense sharp band at 975 cm,1 assigned to the ,1 (PO43,) symmetric stretching mode. A lower intensity band observed at around 1065 cm,1 is attributed to the ,3 (PO43,) antisymmetric stretching mode. The (PO43,) bending modes are observed at 497 cm,1 (,2) and 563 cm,1 (,4). Some small differences in the band positions between the four churchite-(Y) samples from four different localities were found. These differences may be ascribed to the different compositions of the churchite-(Y) minerals. Copyright © 2009 John Wiley & Sons, Ltd. [source] Raman spectroscopic study of the magnesium-carbonate minerals,artinite and dypingiteJOURNAL OF RAMAN SPECTROSCOPY, Issue 8 2009Ray L. Frost Abstract Magnesium minerals are important in the understanding of the concept of geosequestration. The two hydrated hydroxy magnesium-carbonate minerals artinite and dypingite were studied by Raman spectroscopy. Intense bands are observed at 1092 cm,1 for artinite and at 1120 cm,1 for dypingite, attributed ,1 symmetric stretching mode of CO32,. The ,3 antisymmetric stretching vibrations of CO32, are extremely weak and are observed at 1412 and 1465 cm,1 for artinite and at 1366, 1447 and 1524 cm,1 for dypingite. Very weak Raman bands at 790 cm,1 for artinite and 800 cm,1 for dypingite are assigned to the CO32,,2 out-of-plane bend. The Raman band at 700 cm,1 of artinite and at 725 and 760 cm,1 of dypingite are ascribed to CO32,,2 in-plane bending mode. The Raman spectrum of artinite in the OH stretching region is characterised by two sets of bands: (1) an intense band at 3593 cm,1 assigned to the MgOH stretching vibrations and (2) the broad profile of overlapping bands at 3030 and 3229 cm,1 attributed to water stretching vibrations. X-ray diffraction studies show that the minerals are disordered. This is reflected in the difficulty of obtaining Raman spectra of reasonable quality, and explains why the Raman spectra of these minerals have not been previously or sufficiently described. Copyright © 2008 John Wiley & Sons, Ltd. [source] Thermo-Raman spectroscopy of synthetic nesquehonite , implication for the geosequestration of greenhouse gasesJOURNAL OF RAMAN SPECTROSCOPY, Issue 9 2008Matthew C. Hales Abstract Pure nesquehonite (MgCO3·3H2O)/Mg(HCO3)(OH)·2H2O was synthesised and characterised by a combination of thermo-Raman spectroscopy and thermogravimetry with evolved gas analysis. Thermo-Raman spectroscopy shows an intense band at 1098 cm,1, which shifts to 1105 cm,1 at 450 °C, assigned to the ,1CO32, symmetric stretching mode. Two bands at 1419 and 1509 cm,1 assigned to the ,3 antisymmetric stretching mode shift to 1434 and 1504 cm,1 at 175 °C. Two new peaks at 1385 and 1405 cm,1 observed at temperatures higher than 175 °C are assigned to the antisymmetric stretching modes of the (HCO3), units. Throughout all the thermo-Raman spectra, a band at 3550 cm,1 is attributed to the stretching vibration of OH units. Raman bands at 3124, 3295 and 3423 cm,1 are assigned to water stretching vibrations. The intensity of these bands is lost by 175 °C. The Raman spectra were in harmony with the thermal analysis data. This research has defined the thermal stability of one of the hydrous carbonates, namely nesquehonite. Thermo-Raman spectroscopy enables the thermal stability of the mineral nesquehonite to be defined, and, further, the changes in the formula of nesquehonite with temperature change can be defined. Indeed, Raman spectroscopy enables the formula of nesquehonite to be better defined as Mg(OH)(HCO3)·2H2O. Copyright © 2008 John Wiley & Sons, Ltd. [source] A Raman spectroscopic study of the uranyl selenite mineral haynesiteJOURNAL OF RAMAN SPECTROSCOPY, Issue 8 2006Ray L. Frost Abstract The mineral haynesite, a uranyl selenite, has been characterised by Raman spectroscopy at 298 and 77 K. Two bands at 811.5 and 800.2 cm,1 are assigned to the symmetric stretching modes of the (UO2)2+ and (SeO3)2, units respectively. These values give calculated UO bond lengths of 1.799 and/or 1.801 Å. The broad band at 861.8 cm,1 is assigned to the ,3 antisymmetric stretching mode of the (UO2)2+ (calculated UO bond length 1.813 Å). Additional bands are observed in the 77 K spectrum. In the spectroscopy of selenite compounds, the position of the antisymmetric stretching vibration occurs at lower wavenumbers than the symmetric stretching mode and thus the band at 740.5 cm,1 is attributed to the ,3 antisymmetric stretching vibration of the (SeO3)2, units. The ,4 and the ,2 vibrational modes of the (SeO3)2, units are observed at 418.5 and 472.1 cm,1. Bands observed at 278.3, 257.3 and 218.8 cm,1 are assigned to OUO bending vibrations. Copyright © 2006 John Wiley & Sons, Ltd. [source] Computed vibrational wavenumbers in ammonium fluoride crystalsJOURNAL OF RAMAN SPECTROSCOPY, Issue 12 2001A. Alavi The vibrational wavenumbers of crystalline ammonium fluoride were calculated using the density functional method. The results support the experimental conclusions that the symmetric stretching mode in NH4F lies at a higher wavenumber than the asymmetric stretch, that these wavenumbers are reversed in ND4F and that the librational wavenumbers lie at ,560 cm,1. Copyright © 2001 John Wiley & Sons, Ltd. [source] Raman spectroscopic study of the uranyl selenite mineral marthozite Cu[(UO2)3(SeO3)2O2]·8H2OJOURNAL OF RAMAN SPECTROSCOPY, Issue 10 2008Ray L. Frost Abstract The mineral marthozite, a uranyl selenite, has been characterised by Raman spectroscopy at 298 K. The bands at 812 and 797 cm,1 were assigned to the symmetric stretching modes of the (UO2)2+ and (SeO3)2, units, respectively. These values gave the calculated UO bond lengths in uranyl of 1.799 and/or 1.814 Å. Average UO bond length in uranyl is 1.795 Å, inferred from the X-ray single crystal structure analysis of marthozite by Cooper and Hawthorne. The broad band at 869 cm,1 was assigned to the ,3 antisymmetric stretching mode of the (UO2)2+ (calculated UO bond length 1.808 Å). The band at 739 cm,1 was attributed to the ,3 antisymmetric stretching vibration of the (SeO3)2, units. The ,4 and the ,2 vibrational modes of the (SeO3)2, units were observed at 424 and 473 cm,1. Bands observed at 257, and 199 and 139 cm,1 were assigned to OUO bending vibrations and lattice vibrations, respectively. OH···O hydrogen bond lengths were inferred using Libowiztky's empirical relation. The infrared spectrum of marthozite was studied for complementation. Copyright © 2008 John Wiley & Sons, Ltd. [source] Raman and infrared spectroscopic study of the molybdate-containing uranyl mineral calcurmoliteJOURNAL OF RAMAN SPECTROSCOPY, Issue 7 2008Ray L. Frost Abstract Raman and infrared spectra of calcurmolite were recorded and interpreted from the uranium and molybdenum polyhedra, water molecules and hydroxyls point of view. UO bond lengths in uranyl and MoO bond lengths in MoO6 octahedra were calculated and OH,O bond lengths were inferred from the spectra. The mineral calcurmolite is characterised by bands assigned to the vibrations of the UO2 units. These units provide intense Raman bands at 930, 900 and 868 and 823 cm,1. These bands are attributed to the anti-symmetric and symmetric stretching modes of the UO2 units, respectively. Raman bands at 794, 700, 644, 378 and 354 cm,1 are attributed to vibrations of the MoO4 units. The bands at 693 and 668 cm,1 are assigned to the anti-symmetric and symmetric Ag modes of the terminal MO2 units. Similar bands are observed at 797 and 773 cm,1 for koechlinite and 798 and 775 cm,1 for lindgrenite. It is probable that some of the bands in the low wavenumber region are attributable to the bending modes of MO2 units. Copyright © 2008 John Wiley & Sons, Ltd. [source] A Raman spectroscopic study of the uranyl selenite mineral haynesiteJOURNAL OF RAMAN SPECTROSCOPY, Issue 8 2006Ray L. Frost Abstract The mineral haynesite, a uranyl selenite, has been characterised by Raman spectroscopy at 298 and 77 K. Two bands at 811.5 and 800.2 cm,1 are assigned to the symmetric stretching modes of the (UO2)2+ and (SeO3)2, units respectively. These values give calculated UO bond lengths of 1.799 and/or 1.801 Å. The broad band at 861.8 cm,1 is assigned to the ,3 antisymmetric stretching mode of the (UO2)2+ (calculated UO bond length 1.813 Å). Additional bands are observed in the 77 K spectrum. In the spectroscopy of selenite compounds, the position of the antisymmetric stretching vibration occurs at lower wavenumbers than the symmetric stretching mode and thus the band at 740.5 cm,1 is attributed to the ,3 antisymmetric stretching vibration of the (SeO3)2, units. The ,4 and the ,2 vibrational modes of the (SeO3)2, units are observed at 418.5 and 472.1 cm,1. Bands observed at 278.3, 257.3 and 218.8 cm,1 are assigned to OUO bending vibrations. Copyright © 2006 John Wiley & Sons, Ltd. [source] Raman spectroscopy of dimethyl sulphoxide and deuterated dimethyl sulphoxide at 298 and 77 KJOURNAL OF RAMAN SPECTROSCOPY, Issue 2 2002Wayde N. Martens Raman spectroscopy was used to determine the molecular behaviour of DMSO and DMSO- d6, and to compare it with that of DMSO in DMSO-intercalated kaolinites. For DMSO at 298 K two bands are observed at 2994 and 2913 cm,1 and are assigned to the antisymmetric and symmetric CH stretching modes. At 77 K the degeneracy of these bands is lost. Bands are now observed as antisymmetric bands at 3001, 2995 and 2988 cm,1 and symmetric bands at 2923, 2909 and 2885 cm,1, respectively. For the DMSO-intercalated low-defect kaolinite, the 2913 cm,1 band resolves into five component bands at 2882, 2907, 2917, 2920 and 2937 cm,1. The CD antisymmetric and symmetric stretching modes in the 298 K spectrum are found at 2250 and 2125 cm,1, respectively. Both bands show some asymmetry and further bands may be resolved at 2256 and 2244 cm,1 in the antisymmetric stretching region and at 2118 cm,1 in the symmetric stretching region. The spectra of the SO stretching region of DMSO and DMSO- d6 are complex with a band profile centred at 1050 cm,1. Three bands are curve resolved at 1058, 1042 and 1026 cm,1 attributed to the unassociated monomer and the out-of-phase and the in-phase vibrations of the dimer, respectively. Upon cooling to liquid nitrogen temperature, these three bands are observed at 1057, 1038 and 1019 cm,1. The spectra of the SO stretching region of DMSO- d6 are more complex because of the overlap of the DCD deformation modes with the SO stretching modes. The antisymmetric and symmetric stretching CS modes of DMSO are observed at 698 and 667 cm,1, shifting at 77 K to 705 and 672 cm,1. It is concluded that the structure of DMSO in DMSO-intercalated kaolinite is different from those of both liquid DMSO at 298 K and solid DMSO measured at 77 K. Copyright © 2002 John Wiley & Sons, Ltd. [source] | ||||||||||