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Journal of molecular spectroscopy 21건

  1. [해외논문]   Editorial Board  


    Journal of molecular spectroscopy v.342 ,pp. IFC , 2017 , 0022-2852 ,

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  2. [해외논문]   Cover   SCI SCIE


    Journal of molecular spectroscopy v.342 ,pp. OFC - OFC , 2017 , 0022-2852 ,

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  3. [해외논문]   Editorial Board   SCI SCIE


    Journal of molecular spectroscopy v.342 ,pp. IFC - IFC , 2017 , 0022-2852 ,

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  4. [해외논문]   Spectroscopy of large amplitude vibrational motions, on the occasion of Jon Hougen's 80th birthday   SCI SCIE

    Xu, Li-Hong
    Journal of molecular spectroscopy v.342 ,pp. 1 - 3 , 2017 , 0022-2852 ,

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  5. [해외논문]   Anharmonic, dynamic and functional level effects in far-infrared spectroscopy: Phenol derivatives   SCI SCIE

    Bakker, Danië (Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525 ED Nijmegen, The Netherlands ) , l J. (Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525 ED Nijmegen, The Netherlands ) , Ong, Qin (Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525 ED Nijmegen, The Netherlands ) , Dey, Arghya (LAMBE CNRS UMR8587, Université) , Mahé (d'Evry val d'Essonne, Blvd F. Mitterrand, Bât Maupertuis, 91025 Evry, France ) , , Jé (LAMBE CNRS UMR8587, Université) , rô (d'Evry val d'Essonne, Blvd F. Mitterrand, Bât Maupertuis, 91025 Evry, France ) , me (Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7c, 6525 ED Nijmegen, The Netherlands) , Gaigeot, Marie-Pierre , Rijs, Anouk M.
    Journal of molecular spectroscopy v.342 ,pp. 4 - 16 , 2017 , 0022-2852 ,

    초록

    Abstract The far-infrared (far-IR) spectra of phenol and four ortho-substituted phenol derivatives, including three deuterated analogs, are presented. These spectra, measured using the free electron laser FELIX, are used to compare the performance of Born-Oppenheimer Molecular Dynamics (BOMD) with several commonly used levels of static density functional theory in the far-IR region. The molecules studied here form intramolecular hydrogen bonds of different strengths (except phenol), display diverse degrees of flexibility, and the OH moieties of the molecules provide large amplitude, anharmonic OH torsional modes. Since several of the molecules contain two OH groups, strong anharmonic couplings can also be present. Moreover, the experimental far-IR spectra of phenol and saligenin show overtones and combination bands as proven by the measurements of their deuterated analogs. All these characteristics of the molecules enable us to test the performance of the applied levels of theory on different complicating factors. Briefly summarized, both the strength of the hydrogen bond and molecular rigidity do not significantly influence the agreement between theory and experiment. All applied theoretical methods have difficulties to consistently predict modes that include the anharmonic OH torsional motion, resulting in overestimated intensities and frequencies. Coupling between two OH functional groups provides an additional challenge for theories, as seen for catechol. The various employed theoretical methods are found to complement each other, showing good results for complex harmonic modes in the case of static B3LYP-D3, while improved results are observed for anharmonic modes, including the OH torsional modes and their couplings, in the case of BOMD. Additionally, BOMD calculates the relative intensities better than the other theories. VPT2 reproduces weak anharmonic modes well, but it overestimates shifts and intensities for strong anharmonic modes. Highlights Gas phase far-infrared spectra of phenol and phenol derivatives. Comparison of Born-Oppenheimer Molecular Dynamics and Static DFT. Calculations of hydrogen bonding, flexibility, couplings and anharmonicity. Coupling of functional groups and their influence on theories match to experiment. Graphical abstract [DISPLAY OMISSION]

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  6. [해외논문]   The broadband rotational spectrum of fully deuterated acetaldehyde (CD3CDO) in a CW supersonic expansion   SCI SCIE

    Zaleski, Daniel P. (Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA ) , Duan, Chuanxi (College of Physical Science and Technology, Central China Normal University, Luoyu Road 152, 430079 Wuhan, PR China ) , Carvajal, Miguel (Dpto. Ciencias Integradas, Facultad de Ciencias Experimentales, Universidad de Huelva, Unidad GIFMAN-UHU Asociada al CSIC, 21071 Huelva, Spain ) , Kleiner, Isabelle (Laboratoire Interuniversitaire des Systèmes Atmosphériques (LISA), UMR 7583 CNRS/IPSL, Universités Paris Est & Paris Diderot, 61 avenue du Général de Gaulle, F-94010 Créteil cedex, France ) , Prozument, Kirill (Chemical Sciences and Engineering Division, Argonne National Laboratory, 9700 South Cass Avenue, Argonne, IL 60439, USA)
    Journal of molecular spectroscopy v.342 ,pp. 17 - 24 , 2017 , 0022-2852 ,

    초록

    Abstract The broadband pure rotational spectra of CD 3 CDO, 13 CD 3 CDO, CD 3 13 CDO, and CD 3 CD 18 O have been recorded using a BrightSpec W-Band (75–110GHz) chirped-pulse Fourier transform millimeter wave (CP-FTmmW) spectrometer. The sample was enriched with deuterium, whereas the 13 C and 18 O isotopologues were observed in natural abundance (with respect to the enriched fully deuterated parent containing 12 C and 16 O). The analysis of the spectra is described and the derived molecular constants are compared to those of known acetaldehyde isotopologues. Furthermore, we have demonstrated the ability to record rotational spectra in a steady-state “CW” supersonic expansion with a duty cycle of 80%. The advantages and limitations of the segmented chirp spectrometer coupled with a CW molecular source as well as design of the vacuum and pumping system are discussed. Highlights Rotational spectra of CD 3 CDO, 13 CD 3 CDO, CD 3 13 CDO, and CD 3 CD 18 O measured and assigned. BrightSpec W-band chirped-pulse Fourier transform millimeter-wave spectrometer used. Close to 100% duty cycle of both the sample flow and spectral acquisition achieved. BELGI-Cs code, using the Rho Axis Method, is used to fit CD 3 CDO and its isotopologues. A global fit of CD 3 CDO performed. Graphical abstract [DISPLAY OMISSION]

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  7. [해외논문]   Accurate rovibrational energies for the first excited torsional state of methylamine   SCI SCIE

    Gulaczyk, Iwona (Faculty of Chemistry, Adam Mickiewicz University, Poznań, Poland ) , Krę (Faculty of Chemistry, Adam Mickiewicz University, Poznań, Poland ) , glewski, Marek (Department of Physical Sciences, University of Oulu, Finland) , Horneman, Veli-Matti
    Journal of molecular spectroscopy v.342 ,pp. 25 - 30 , 2017 , 0022-2852 ,

    초록

    Abstract The torsional fundamental band of methylamine has been reassigned in a high resolution IR spectrum in the region from 40 to 360cm −1 . Over 11,700 transitions with a resolution of 0.00125cm −1 for 0⩽K⩽17 and K⩽J⩽40 have been assigned. A global fit of the infrared, and previously assigned pure rotational and microwave data has been carried out and the band centre was determined at 264.583143(12)cm −1 . The combined data were fit to a single state model based on the group theoretical formalism of Hougen and Ohashi what resulted in the total standard deviation of 0.00079cm −1 (0.31MHz for the microwave spectrum). The set of 88 parameters allows for a reliable calculation of rovibrational levels for the first excited torsional state which will subsequently facilitate the analysis of numerous hot bands observed for methylamine. Highlights The first excited torsional band of methylamine has been reassigned. A global fit of the infrared, pure rotational and microwave data has been carried out. The band centre was determined at 264.583143(12)cm −1 . The combined data were fit to a single state model based on the group theoretical formalism of Hougen and Ohashi. The total standard deviation of 0.00079cm −1 . Graphical abstract Inversion-torsion potential function of methylamine. [DISPLAY OMISSION]

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  8. [해외논문]   Anomalous torsional tripling in the ν 9 and ν 10 CH3-deformation modes of ethane 12CH3 13CH3   SCI SCIE

    Lattanzi, F. (Corresponding author at: Via G. Bonito 27/C, I-80129 Napoli, Italy.) , di Lauro, C.
    Journal of molecular spectroscopy v.342 ,pp. 31 - 37 , 2017 , 0022-2852 ,

    초록

    Abstract We have investigated the anomalous torsional behavior in the coupled ν 9 and ν 10 vibrational fundamentals of 12 CH 3 13 CH 3 , both states exhibiting a splitting into three components, instead of two, only in those rotational levels which are very close to resonance. We conclude that the intrinsic additional splitting, which occurs in the E-torsional components, for these two vibrational states is too small to be detected in the high resolution infrared spectrum, but it is substantively enhanced by their coupling. It is shown that this effect requires the simultaneous action of torsion independent operators, such as Fermi-type and z-Coriolis, not allowed in the more symmetric isotopologue 12 CH 3 12 CH 3 , and torsion dependent operators, such as torsional-Coriolis, connecting the two vibrational states. Our conclusions lead to a simple model for the coupling of ν 9 and ν 10 , with effective Fermi-type matrix elements W for the A-torsional components, and W ± w for the two pairs of E-torsional components. This causes the additional splitting in the E-pairs. This model is consistent with the mechanism causing the Coriolis-dependent decrease of the A-E torsional splitting in degenerate vibrational states. Exploratory calculations were performed making use of results from a normal mode analysis, showing that the effects predictable by the proposed model are of the correct order of magnitude compared to the observed features, with coupling parameter values reasonably consistent with those determined by the least squares fit of the observed transition wavenumbers. Highlights The deformations of the two molecular halves in n 9 and n 10 are almost identical. The n 9 and n 10 modes exhibit in general a tunnelling splitting into two components. The anomalous torsional tripling in n 9 and n 10 of ethane(12,13) has been clarified. Different types of interaction operators cause together the anomalous tripling. Parameter values from a normal mode analysis support the present model. Graphical abstract [DISPLAY OMISSION]

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  9. [해외논문]   Structure and dynamics of cyclic amides: The rotational spectrum of 1,3-dimethyl-2-imidazolidinone   SCI SCIE

    Vigorito, Annalisa (Dipartimento di Chimica “Giacomo Ciamician” dell'Università) , Paoloni, Lorenzo (degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy ) , Calabrese, Camilla (Dipartimento di Chimica “Giacomo Ciamician” dell'Università) , Evangelisti, Luca (degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy ) , Favero, Laura B. (Dipartimento di Chimica “Giacomo Ciamician” dell'Università) , Melandri, Sonia (degli Studi di Bologna, Via Selmi 2, I-40126 Bologna, Italy ) , Maris, Assimo (Dipartimento di Chimica “Giacomo Ciamician” dell'Università)
    Journal of molecular spectroscopy v.342 ,pp. 38 - 44 , 2017 , 0022-2852 ,

    초록

    Abstract The structure and the internal dynamics of the lactam 1,3-dimethyl-2-imidazolidinone, also known as N,N′-dimethylethyleneurea, have been investigated through the analysis of its free-jet absorption rotational spectrum. One conformer has been assigned. The pure μ b -type spectrum, recorded in the 59.6–74.4GHz frequency range entails an inertial defect Δ c = −16.39uA 2 , indicating that the molecule has C 2 symmetry with a twisted arrangement of the ring. The methyl internal rotation barrier V 3 = 7.181 (3)kJmol −1 and the 14 N diagonal nuclear quadrupole coupling constants χ aa =2 2.14 (14) and ( χ bb - χ cc )=7.26 (6)MHz were determined from the analysis of the hyperfine structure. They are in good agreement with the ab initio MP2/6-311++G(d,p) calculations which also estimate the electric dipole moment value as 3.9 D. Highlights First observation of the rotational spectrum of 1,3-dimethyl-2-imidazolidinone. Determination of the V 3 barrier for the rotation of two equivalent methyl tops. Relationship between spectroscopic findings and molecular electronic distribution. Graphical abstract [DISPLAY OMISSION]

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  10. [해외논문]   Cross-contamination of the fitting parameters in multidimensional tunneling treatments   SCI SCIE

    Ohashi, Nobukimi (Kanazawa University, Kakuma, Kanazawa 1192, Japan ) , Hougen, Jon T. (Sensor Science Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441, USA)
    Journal of molecular spectroscopy v.342 ,pp. 45 - 52 , 2017 , 0022-2852 ,

    초록

    Abstract In this paper we examine the two-dimensional tunneling formalism used previously to fit the hydrogen-transfer and internal-rotation splittings in the microwave spectrum of 2-methylmalonaldehyde in an effort to determine the origin of various counterintuitive results concerning the isotopic dependence of the internal-rotation splittings in that molecule. We find that the cause of the problem lies in a “parameter contamination” phenomenon, where some of the numerical magnitude of splitting parameters from modes with large tunneling splittings “leaks into” the parameters of modes with smaller tunneling splittings. We show that such parameter contamination, which greatly complicates the determination of barrier heights from the least-squares-fitted splitting parameters, will be a general problem in spectral fits using the multi-dimensional tunneling formalism, since it arises from subtle mathematical features of the non-orthogonal framework functions used to set up the tunneling Hamiltonian. Transforming to a physically less intuitive orthonormal set of basis functions allows us to give an approximate numerical estimate of the contamination of tunneling parameters for 2-methylmalonaldehyde by combining a dominant tunneling path hypothesis with results recently given for the hydrogen-transfer-internal-rotation potential function for this molecule. Highlights A general problem is identified for parameters obtained from tunneling-Hamiltonian fits. A new orthonormal basis set for better understanding tunneling formalisms is suggested. A 1-D dominant tunneling path is used to get numerical estimates for a 2-D tunneling problem. A counter-intuitive isotopic barrier anomaly is explained. Graphical abstract [DISPLAY OMISSION]

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