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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio potential energy surface and dynamics of He–CO (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 8680-8686 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The potential energy surface for the He–CO van der Waals interaction is calculated by the supermolecular approach using fourth-order Møller–Plesset perturbation theory (MP4) with a large basis set containing bond functions. The rovibrational energies of He–CO are then calculated by the collocation method. Our ab initio surface has a single near T-shaped minimum (Rm=3.49 A(ring), θ=120°, Vm=−20.32 cm−1), in agreement with a recent experimental potential (R=3.394 A(ring), θ=121.3°, Vm=−22.91 cm−1), determined from high-resolution spectroscopic measurements, but significantly different from a previously published ab initio surface for this system. The calculated rovibrational energies are in good agreement with experiment. The explicit dependence of the intermolecular potential on the CO bond distance is also studied by MP4 calculations, and the results confirm the experimental observation that the intermolecular coordinates are approximately uncoupled from the CO bond distance.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468063
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  • 2
    Electronic Resource
    Electronic Resource
    Aircraft-borne, laser-induced fluorescence instrument for the in situ detection of hydroxyl and hydroperoxyl radicals (1994)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 65 (1994), S. 1858-1876 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: The odd-hydrogen radicals OH and HO2 are central to most of the gas-phase chemical transformations that occur in the atmosphere. Of particular interest is the role that these species play in controlling the concentration of stratospheric ozone. This paper describes an instrument that measures both of these species at volume mixing ratios below one part in 1014 in the upper troposphere and lower stratosphere. The hydroxyl radical (OH) is measured by laser induced fluorescence at 309 nm. Tunable UV light is used to pump OH to the first electronic state (A˜ 2Σ+(v'=1) ← X˜2Π3/2 (v‘=0)) near 282 nm. The laser light is produced by a high-repetition rate pulsed dye-laser powered with all solid-state pump lasers. HO2 is measured as OH after gas-phase titration with nitric oxide. Measurements aboard a NASA ER-2 aircraft demonstrate the capability of this instrument to perform reliably with very high signal-to-noise ratios ((approximately-greater-than)30) achieved in short integration times (〈 20 sec).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1144835
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  • 3
    Electronic Resource
    Electronic Resource
    Determination of an improved intermolecular global potential energy surface for Ar–H2O from vibration–rotation–tunneling spectroscopy (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 6007-6030 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A new highly accurate and detailed intermolecular potential surface for Ar–H2O is derived by a direct nonlinear least squares fit to 37 far infrared, infrared, and microwave spectroscopic measurements. The new potential (denoted AW2) gives a much better description of the strong radial dependence of the anisotropic forces and of the binding energy than its predecessor, the AW1 surface [Cohen and Saykally, J. Phys. Chem. 94, 7991 (1990)]. The global minimum on the AW2 potential (De=142.98 cm−1) occurs at the position R=3.636 A(ring), θ=74.3°, and φ=0°. At these coordinates the argon is located in the monomer plane between the perpendicular to the C2 axis (θ=90°) and the hydrogen bonded geometry (θ=55°). This orientation of the minimum is opposite of that found in recent ab initio calculations of Bulski et al. [J. Chem. Phys. 94, 8097 (1991)] and Chalisinski et al. [J. Chem. Phys. 94, 2807 (1991)]. Both sets of authors find a minimum at an antihydrogen bonded geometry corresponding to an orientation Ar–OH (θ=125°).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464841
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  • 4
    Electronic Resource
    Electronic Resource
    Multidimensional intermolecular dynamics from tunable far-infrared laser spectroscopy: Angular-radial coupling in the intermolecular potential of argon–H2O (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 7891-7906 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Five new vibration–rotation tunneling states of Ar–H2O [the Σ and Π(111) and the Σ and Π(212) internal rotor states and the n=1, Π(101) stretching-internal rotor combination level] have been accessed by tunable far-infrared laser spectroscopy. The measured vibrational band origins of transitions to these states are within 2% of predictions made from an anisotropic three-dimensional intermolecular potential surface (denoted AW1) derived from a nonlinear least-squares fit to previous far-infrared spectral data [J. Phys. Chem. 94, 7991(1990)]. This provides strong evidence that the AW1 intermolecular potential surface incorporates much of the essential physics of the intermolecular forces which bind the cluster. However, larger deviations from the predictions are found in the observed rotational term values. A detailed analysis of these deviations clearly demonstrates the need for even stronger angular-radial coupling in the Ar–H2O intermolecular potential than the already substantial coupling present in the AW1 surface. Specifically, the presently observed Σ(111) state and the n=1, Σ(000) state are found to be approximately 65:35 mixtures of the basis states which represent pure stretching and internal rotation. The Σ(212) level is found to be mixed just as strongly with n=2, Σ(101). The formalism for accurately deperturbing vibration–rotation–tunneling states coupled by Coriolis interactions used in the above analysis is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461318
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  • 5
    Electronic Resource
    Electronic Resource
    Tunable far infrared laser spectroscopy of van der Waals bonds: The intermolecular stretching vibration and effective radial potentials for Ar–H2O (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 169-177 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Measurements of the fundamental van der Waals stretching vibration Σ(000,vs=1) ←Σ(000,vs=0) of Ar–H2O [ν0=907 322.08(94) MHz] and a transition from the lowest excited internal rotor state Σ(101,vs=0) to the Σ(101,vs=1) level [ν0=1019 239.4(1.0) MHz] are presented. A simultaneous rotational analysis of the new stretching data with the internal rotor bands observed by us previously [J. Chem. Phys. 89, 4494 (1988)], including the effects of Coriolis interactions, provides experimental evidence for the new assignment of the internal rotor transitions suggested by Hutson in the accompanying paper. Fits to the rotational term values for the vs=0 states are used to derive effective radial potential energy surfaces for each of the Σ internal rotor states. The results show the well depth (153.4 cm−1) of the effective radial potential for the Σ(101,vs=0) level to be approximately 25 cm−1 deeper than that for the Σ(000,vs=0) ground state of the complex, indicating that the former is stabilized considerably more by the anisotropic intermolecular potential energy surface than is the ground state.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458459
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  • 6
    Electronic Resource
    Electronic Resource
    Measurement of the perpendicular rotation-tunneling spectrum of the water dimer by tunable far infrared laser spectroscopy in a planar supersonic jet (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 3937-3943 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fifty-six transitions from the K=1 lower→K=2 lower tunneling–rotation band of water dimer have been measured and assigned at 22 cm−1 by direct absorption spectroscopy in a cw planar supersonic jet expansion using a tunable far infrared laser spectrometer. Two different models were used to fit the data and several spectroscopic constants were determined for the upper and lower states. This work supports the local IAM model recently proposed by Coudert and Hougen for the hydrogen bond tunneling dynamics of the water dimer. This model includes four different tunneling motions, all of which contribute to the observed tunneling splittings. This is the most complicated hydrogen bonded system considered to be well understood at this time, at least in the lowest few K states.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455804
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  • 7
    Electronic Resource
    Electronic Resource
    Tunable far infrared laser spectroscopy of van der Waals bonds: Extended measurements on the lowest Σ bend of ArHCl (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 1268-1276 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A tunable far infrared laser system has been used to measure the vibration–rotation spectrum of the lowest Σ bending state of ArHCl near 24 cm−1 in a cw planar jet operating with a terminal jet temperature near 3 K. Over 60 transitions have been observed for both 35Cl and 37Cl isotopes with resolution of the quadrupole hyperfine structure. An improved set of molecular parameters was determined, including B, D, H, and eqQ for both upper and lower states. Very narrow linewidths (approximately 300 kHz) resulting in high resolution and sensitivity make this technique a powerful new method for the detailed investigation of intermolecular forces.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455179
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  • 8
    Electronic Resource
    Electronic Resource
    Experimental determination of dipole moments for molecular ions: Improved measurements for ArH+ (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 90 (1989), S. 1358-1361 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: An improved value for the dipole moment of ArH+ has been obtained from new measurements of the rotational g factors of ArH+ and ArD+ made with tunable far-IR laser spectroscopy. Systematic errors present in earlier measurements have been eliminated. The new result (μ=3.0±0.6 D) is slightly higher than the ab initio value of Rosmus (2.2 D) at the 2σ limits of precision.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456077
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  • 9
    Electronic Resource
    Electronic Resource
    Tunable far infrared laser spectroscopy of van der Waals bonds: Vibration–rotation–tunneling spectra of Ar–H2O (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 4494-4504 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first high resolution spectra of a rare gas–H2O cluster have been observed using a tunable far infrared laser to probe the vibration–rotation–tunneling levels of Ar–H2O formed in a continuous planar supersonic jet. The high sensitivity of this spectrometer facilitated extensive measurements of two perpendicular subbands which are assigned to transitions from the ground state to the upper component of a hydrogen exchange tunneling doublet (c-type) at 21 cm−1, and to vb1 =1+ (b-type) at 25 cm−1, the lower tunneling component of a bending vibration which is perpendicular to the tunneling coordinate. The tunneling splitting is shown to be in the range 2.5–7 cm−1 and the lower tunneling component of the excited bending vibration lies between 39 and 43 cm−1 above the ground state of the complex. The experimentally determined center-of-mass separation (Rc.m. =3.75 A(ring)) and harmonic stretching force constant (ks =0.0134 mdyn/A(ring)) are compared to those of related first and second row hydrides. The large amplitude motions occurring within this complex make it difficult to establish its structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454789
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  • 10
    Electronic Resource
    Electronic Resource
    Tunable far-infrared laser spectroscopy of hydrogen bonds: The Ka =0(u)→1(g) rotation–tunneling spectrum of the HCl dimer (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 6577-6587 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ground state Ka =0(u)→1(g) b-type subband of the rotation–tunneling spectrum of the symmetric 35Cl–35Cl, 37Cl–37Cl, and the mixed 35Cl–37Cl hydrogen chloride dimers have been recorded near 26.3 cm−1 with sub-Doppler resolution in a continuous two-dimensional supersonic jet with a tunable far-infrared laser spectrometer. Quadrupole hyperfine structure from the chlorine nuclei has been resolved. From the fitted rotational constants a (H35Cl)2 center-of-mass separation of 3.81 A(ring) is derived for the Ka =1(g) levels, while the nuclear quadrupole coupling constants yield a vibrationally averaged angular structure for both tunneling states of approximately 20–25 deg for the hydrogen bonded proton and at least 70–75 deg for the external proton. This nearly orthogonal structure agrees well with that predicted by ab initio theoretical calculations, but the observed splittings and intensity alterations of the lines indicate that the chlorine nuclei are made equivalent by a large amplitude tunneling motion of the HCl monomers. A similar geared internal rotation tunneling motion has been found for the HF dimer, but here the effect is much greater. The ground state tunneling splittings are estimated to lie between 15–18 cm−1, and the selection rules observed indicate that the trans tunneling path dominates the large amplitude motion, as expected, provided the dimer remains planar. From the observed hyperfine constants, we judge the dimer and its associated tunneling motion to be planar to within 10°.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455380
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