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  • 1
    Electronic Resource
    Electronic Resource
    Theoretical study of multidimensional proton tunneling in the excited state of tropolone (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 6322-6328 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ab initio CIS/6-31G** and CIS/6-31++G** calculations have been carried out in the A˜ state of tropolone for the stable and saddle point structures. The calculated energies and geometries have been compared with the previous results of Vener et al. The energy barrier for the proton tunneling amounts to 12.0 kcal/mol from the CIS/6-31G** calculations, and 13.0 kcal/mol from the CIS/6-31++G** calculations. The normal mode frequencies have been computed including modes coupled to the proton tunneling mode. Two-dimensional and three-dimensional model potentials, formed from symmetric mode coupling potential and squeezed double well potential, have been fitted to the calculated energy barrier, geometries, and frequencies, and used to analyze proton dynamics. The calculated energy splittings for different vibrationally excited states have been compared with the available experimental data. The CIS/6-31++G** calculation gives good estimation of the tunneling energy splitting in the vibrationally ground state of tropolone. The model PES explain monotonic decrease in tunneling splittings with the excitation of the out-of-plane modes, however underestimate the actual splittings. The increase of the tunneling splitting with the excitation of the v13 and v14 modes is qualitatively correct. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481193
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  • 2
    Electronic Resource
    Electronic Resource
    The vibrational spectrum of the water dimer: Some model based predictions (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 3042-3048 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We report an analysis of the vibrational spectrum of the water dimer, including Fermi resonance and the adiabatic coupling between intra- and intermolecular modes. Three recently proposed pair potentials for water, each of which includes a representation of the intra- and intermolecular force fields, are tested by comparing the predicted and observed infrared spectra. Our results show that dynamical effects in the vibrational spectrum are underestimated by these potentials. Despite the considerable uncertainty in the experimental data it is clear that currently available water–water potentials are too inaccurate to be trusted except for predictions of the qualitative properties of the vibrational spectrum.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450285
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  • 3
    Electronic Resource
    Electronic Resource
    Theoretical stimulation and experimental determination of OH and OD stretching bands of isotopically diluted water-d molecules in aqueous electrolyte solutions (1993)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 97 (1993), S. 5254-5259 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100122a014
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  • 4
    Electronic Resource
    Electronic Resource
    Experimental and simulated vibrational spectra of H2 absorbed in amorphous ice: Surface structures, energetics, and relaxations (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 753-767 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Infrared spectra are reported for thin films of deuterated microporous amorphous ice formed at 12 K and saturated with absorbed molecular hydrogen. This paper focuses on both the influence of the surface-bound H2 on the absorption bands of the OD groups that dangle from the micropore surfaces and the behavior of the induced infrared bands of the stretching mode of H2 itself. Both structural changes and the relaxation of ortho-H2 to para-H2 are apparent from variations in the observed spectra with time and temperature. A reasonably detailed interpretation of the complex spectral behavior has been possible through simulation of spectra for H2 interacting with the surface of amorphous ice clusters generated previously in a classical trajectory study of the cluster growth through the accumulation and relaxation of individual water molecules. Potential minima were calculated with respect to H2 coordinates on the cluster surface and a qualitative interpretation of adsorbate–surface bonding provided via the partitioning of the H2⋅⋅D2O interactions into relatively weak van der Waals interactions, and stronger electrostatic interactions between the H2 quadrupole and the H2O dipole and quadrupole. The net binding of H2 to the surface is dominated by several van der Waals interactions with neighboring D2O molecules, but in most of the calculated minima, H2 also forms a single electrostatic bond to a surface molecule. While such electrostatic bonds provide only a small fraction of the binding energy, they appear to influence strongly the observed spectra. Observed H2-induced shifts in the dangling OD bands appear to be caused by electrostatic bonding of H2 to a D atom of a dangling OD and a significant fraction of the H2 intensity is proposed to originate from H2 molecules which are electrostatically bonded to dangling oxygen atoms on the surface. Calculations (which do not contain adjustable parameters) reproduce quite well several features of the measured spectra, including the splitting of the dangling OD band, the shift of this band due to binding of H2, and the frequency and the width of the H2 band.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463240
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  • 5
    Electronic Resource
    Electronic Resource
    New method for determining the intrinsic deactivation rate constant (1988)
    Hoboken, NJ : Wiley-Blackwell
    AIChE Journal 34 (1988), S. 692-693 
    Details
    ISSN: 0001-1541
    Keywords: Chemistry ; Chemical Engineering
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/aic.690340422
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  • 6
    Electronic Resource
    Electronic Resource
    Theory of the infrared spectra of the hydrogen bond in molecular crystals (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 747-760 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A general model for the vibrational interactions of the hydrogen bonds in molecular crystals is presented. The energy and the intensity distributions of the IR spectra of the 1-methylthymine and uracil crystals are correctly reproduced.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100506
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  • 7
    Electronic Resource
    Electronic Resource
    Note on theoretical interpretation of infrared spectra of cl—h and Cl—D in gaseous (CH3)2O ⃛ HCl and (CH3)2O ⃛ DCl complexes (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 567-569 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300409
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  • 8
    Electronic Resource
    Electronic Resource
    Theoretical interpretation of infrared spectra of the Cl—H stretching vibration in the gaseous (Ch3)2O · · · HCl complex (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 855-865 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The paper presents a theoretical interpretation of the fine structure of infrared spectra of the Cl—H stretching region in the gaseous (CH3)2O ··· HCl complex. The idea of Millen and Schrems is adopted, in which the spectrum represents a vibrational progression of the hydrogen-bond stretching mode, and each subband is formed by the progression of the hydrogen-bond bending mode. The rotational structure is present in such defined fine bands. Theoretical bands are calculated for three different temperatures and for the complex with DCl using two coupling parameters evaluated from the bandwidth. Results show that the most intense peak is associated with the Oσ ← Oσ transition in the stretching O ··· Cl vibration. They also suggest that the complex is nonplanar.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290423
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  • 9
    Electronic Resource
    Electronic Resource
    Theoretical study of [Li(H2O)n]+ and [K(H2O)n]+ (n = 1-4) complexes (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 53 (1995), S. 49-56 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometries, successive binding energies, vibrational frequencies, and infrared intensities are calculated for the [Li(H2O)n]+ and [K(H2O)n]+ (n = 1-4) complexes. The basis sets used are 6-31G* and LANL1DZ (Los Alamos ECP+DZ) at the SCF and MP2 levels. There is an agreement for calculated structures and frequencies between the MP2/6-31G* and MP2/LANL1DZ basis sets, which indicates that the latter can be used for calculations of water complexes with heavier ions. Our results are in a reasonable agreement with available experimental data and facilitate experimental study of these complexes. © 1995 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560530108
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  • 10
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    Effects of random distribution of Mn,Fe in Co2Mn1−xFexSi Heusler compounds probed by Mn55 nuclear magnetic resonance (2008)
    American Institute of Physics
    Details
    Publication Date: 2008-04-01
    Print ISSN: 0021-8979
    Electronic ISSN: 1089-7550
    Topics: Physics
    Published by American Institute of Physics
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