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  • 1
    Electronic Resource
    Electronic Resource
    Dynamics of Structural Rearrangements in the Water Trimer (1994)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 116 (1994), S. 3507-3512 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00087a042
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  • 2
    Electronic Resource
    Electronic Resource
    Infrared laser absorption spectroscopy of the ν4(σu) fundamental and associated ν11(πu) hot band of C7: Evidence for alternating rigidity in linear carbon clusters (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1724-1729 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first characterization of the bending potential of the C7 cluster is reported via the observation of the v=11 and v=20 levels of the ν11(πu) bend as hot bands associated with the ν4(σu) antisymmetric stretch fundamental. The lower state hot band rotational constants are measured to be 1004.4(1.3) and 1123.6(9.0) MHz, constituting a 9.3% and 22% increase over the ground state rotational constant [918.89(41) MHz]. These large increases are strong evidence for extremely large amplitude, anharmonic bending modes in this cluster. In addition, quartic and sextic centrifugal distortion constants determined for the ground and ν4=1 states are found to be anomalously large and negative, evidencing strong perturbations between stretching and bending modes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459945
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  • 3
    Electronic Resource
    Electronic Resource
    The C9 cluster: Structure and infrared frequencies (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8392-8394 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The high resolution infrared spectrum of the C9 cluster has been measured in direct absorption by infrared diode laser spectroscopy of a pulsed supersonic carbon cluster jet. Fifty-one rovibrational transitions have been assigned to the ν6 (σu ) antisymmetric stretch fundamental of the 1Σ+9 linear ground state of C9. The measured rotational constant [429.30(50) MHz] is in good agreement with ab initio calculations and indicates an effective bond length of 1.278 68(75) A(ring), consistent with cumulenic bonding in this cluster. Several perturbations are observed in the upper state, and the upper- and lower-state centrifugal distortion constants are observed to be anomolously large, evidencing a high degree of Coriolis mixing of the normal modes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459271
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  • 4
    Electronic Resource
    Electronic Resource
    The structure of the C4 cluster radical (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3271-3273 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first infrared spectrum of gas phase, jet-cooled C4 has been measured by high resolution diode laser absorption spectroscopy. Twelve rovibrational transitions are assigned to the ν3(σu) antisymmetric stretch of linear 3Σ−g C4. No evidence is observed for the bent structure of triplet C4 recently observed in a matrix study by Cheung and Graham [J. Chem. Phys. 91, 6664 (1989)]. Indeed, the measured band origin (1548.9368(21) cm−1) and effective ground state C–C bond length [1.304 31(21)A] are consistent with several ab initio predictions of a rigid, linear, cumulenic structure for this cluster radical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459797
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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
    Tunable far infrared laser spectroscopy of a ternary van der Waals cluster Ar2HCl: A sensitive probe of three-body forces (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 58-66 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The first far infrared intermolecular vibration–rotation spectrum of the ternary van der Waals cluster has been measured near 39.5 cm−1 and assigned to an a-type ∑ bending vibration of Ar2HCl. Spectra of both chlorine isotopes were observed and nuclear quadrupole hyperfine structure was resolved. Values of the fitted constants (rotational constants, hyperfine projections) evidence large amplitude out-of-plane motion, and demonstrate the sensitivity of spectroscopic observables to the three body forces operative in the Ar2HCl system. Spectroscopic predictions calculated by Hutson et al. from pairwise-additive and "three-body'' corrected potential energy surfaces [J. Chem. Phys. 90, 1337 (1989)] are compared to experimental results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460324
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  • 7
    Electronic Resource
    Electronic Resource
    Absolute infrared vibrational band intensities of molecular ions determined by direct laser absorption spectroscopy in fast ion beams (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 3111-3119 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The technique of direct laser absorption spectroscopy in fast ion beams has been employed for the determination of absolute integrated band intensities (S0v) for the ν3 fundamental bands of H3O+ and NH+4. In addition, the absolute band intensities for the ν1 fundamental bands of HN+2 and HCO+ have been remeasured. The values obtained in units of cm−2 atm−1 at STP are 1880(290) and 580(90) for the ν1 fundamentals of HN+2 and HCO+, respectively; and 4000(800) and 1220(190) for the ν3 fundamentals of H3O+ and NH+4, respectively. Comparisons with ab initio results are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458845
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  • 8
    Electronic Resource
    Electronic Resource
    A study of the structure and dynamics of the hydronium ion by high resolution infrared laser spectroscopy. III. The ν3 band of D3O+ (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 92 (1990), S. 3257-3260 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: 294 transitions were measured by velocity modulation spectroscopy using a difference frequency laser system with a D2/O2 discharge and assigned to the ν3 (antisymmetric stretch) band of D3O+. A simultaneous analysis of this data with the ν2 band spectra reported by Sears, et al. [J. Chem. Phys. 83, 2676 (1985)] yielded a refined set of parameters for both the ground and the excited states of both bands. The ν3 bandcenters are 2629.6512(39) and 2624.2376(47) cm−1 for the s–s and a–a inversion components, respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457884
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  • 9
    Electronic Resource
    Electronic Resource
    Characterization of silicon–carbon clusters by infrared laser spectroscopy: The ν3(σu) band of linear Si2C3 (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 10237-10241 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The ν3(σu) fundamental vibration of 1Σ+g Si2C3 has been observed using a laser vaporization-supersonic cluster beam-diode laser spectrometer. Forty rovibrational transitions were measured in the range of 1965.8 to 1970.9 cm−1 with a rotational temperature of 10–15 K. A least-squares fit of these transitions yielded the following molecular constants: ν3(σu)=1968.188 31(18) cm−1, B‘=0.031 575 1(60) cm−1, and B'=0.031 437 4(57) cm−1. These results are in excellent agreement with recent Fourier transform infrared (FTIR) measurements of Si2C3 trapped in a solid Ar matrix [J. Chem. Phys. 100, 181 (1994)] and with ab initio calculations [J. Chem. Phys. 100, 175 (1994)] which suggest cumulenic-like bonding for Si2C3, analogous to the isovalent C5 carbon cluster. © 1994 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467904
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  • 10
    Electronic Resource
    Electronic Resource
    The nature of monomer inversion in the ammonia dimer (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 8443-8454 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A model is presented for calculating the splittings due to umbrella inversion of the monomers in (NH3)2. Input to the model are the six-dimensional dimer bound state wave functions for rigid monomers, calculated previously [E. H. T. Olthof, A. van der Avoird, and P. E. S. Wormer, J. Chem. Phys. 101, 8430 (1994)]. This model is based on first-order (quasi) degenerate perturbation theory and adaptation of the wave functions to the group chain G36⊆G72⊆G144. The umbrella inversion splittings depend sensitively on the intermolecular potential from which the bound state wave functions are obtained. A complete interpretation of the observed splitting pattern [J. G. Loeser, C. A. Schmuttenmaer, R. C. Cohen, M. J. Elrod, D. W. Steyert, R. J. Saykally, R. E. Bumgarner, and G. A. Blake, J. Chem. Phys. 97, 4727 (1992)] and quantitative agreement with the measured splittings, which range over three orders of magnitude, are obtained from the potential that reproduces the far-infrared spectrum of (NH3)2 and the dipole moment and nuclear quadrupole splittings of (NH3)2 and (ND3)2. The umbrella inversion splittings of (ND3)2 are predicted.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468106
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