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  • 11
    Electronic Resource
    Electronic Resource
    Measurement of the HCl+(A 2Σ+–X 2Π) electronic transition moment using quasiresonant charge transfer at low energy (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 3475-3480 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: HCl+(A) was selectively prepared in the v'=0, 3, 5, and 6 levels using ion impact excitation. The resulting A–X spectra are largely free from band overlap. From intensity measurements on 16 bands, the electronic transition moment function M(R) was derived in the region of R=1.1–1.8 A(ring). Computer simulations based on this M(R) function were performed both for these and for additional spectra excited by electron impact. In all cases an excellent reproduction of the measured spectra was achieved. The M(R) dependence obtained in this work agrees very well with a large-scale ab initio calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453896
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  • 12
    Electronic Resource
    Electronic Resource
    Reply to the "Comment on ‘Theory of the Liapunov exponents of Hamiltonian systems and...' '' (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 7249-7249 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452334
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  • 13
    Electronic Resource
    Electronic Resource
    Molecular surface structure of tetracene mapped by the atomic force microscope (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 8441-8443 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The atomic force microscope has been used to record molecular structure on free-standing organic crystals. A crystal of tetracene has been imaged with molecular resolution which allows the assignment of lattice parameters to the surface layer. The intermolecular spacings on the surface of tetracene correspond remarkably closely with those in the bulk. It is even possible to distinguish between the two translationally inequivalent molecules of the unit cell. The mechanism for using force microscopy to distinguish between different molecular orientations is discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460077
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  • 14
    Electronic Resource
    Electronic Resource
    Rotationally inelastic scattering of NH3 with H2: Molecular-beam experiments and quantum calculations (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 6419-6432 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In crossed molecular-beam experiments, three type of cross sections have been measured: Total differential cross sections with well-resolved diffraction oscillations for oD2–NH3 at E=95.9 and 111.3 meV, differential energy-loss spectra for ND3–oD2 at E=118.3 meV which cover the center-of-mass (c.m.) angular range from 85° to 170° and are obtained by time-of-flight (TOF) analysis, and state-to-state integral cross sections for oNH3–H2 and pNH3–H2 at E=75 meV for many final rotational states which are detected by resonance enhanced multiphoton ionization. These data which are mainly sensitive to the anisotropy of the potential energy surface are well reproduced by quantum calculations in the coupled-states approximation. The potential is constructed by combining large basis-set self-consistent-field (SCF) calculations with damped long-range dispersion coefficients. The two free parameters of the damping function are fitted to a restricted set of configuration interaction (CI) calculations.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458958
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  • 15
    Electronic Resource
    Electronic Resource
    A variational method for the calculation of vibrational energy levels of triatomic molecules using a Hamiltonian in hyperspherical coordinates (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 8902-8914 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A full variational procedure is presented which is particularly suited to the calculation of vibrational (J=0) energy levels of triatomic potentials with large amplitude motions and also allows for high permutational symmetries. Starting from simple basis functions reflecting the structure of the kinetic energy operator, an optimized basis set is derived by a step-wise contraction scheme. The method is applied to H+3 and Na+3 (D3h) and to model potentials for H2O+ (C2v) and HLiH− (D∞h). The results for H+3 are shown to be superior to all previous calculations, in particular for those energy levels that lie above 20 000 cm−1. A new ab initio potential is presented for Na+3, for which converged energy levels are calculated up to 3500 cm−1. For H2O+ and HLiH−, the calculated energy levels agree with those obtained from a variational procedure in internal valence coordinates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459229
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  • 16
    Electronic Resource
    Electronic Resource
    Hydrogen bond dynamics in isotopically substituted benzoic acid dimers (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 1502-1520 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The hydrogen pair transfer in the hydrogen-bonded dimers of benzoic acid and its carboxyl-deuterated species is investigated in the solid. Measurements are reported for the temperature-dependent NMR relaxation time T1 in single crystals containing dimers with one or two carboxylic deuterons. Combined with previous data, the temperature dependence of the measurements is analyzed in terms of a master-equation description for a one- or two-dimensional quantum-mechanical model of the transfer motion. The description by a one-dimensional model is found to be inadequate as it yields unrealistic isotope effects in the model parameters. On the other hand, reasonable results are obtained for a two-dimensional model which includes, apart from the transfer motion of the hydrogens, a heavy atom mode with properties suggested by x-ray structural data. This model explains the thermal activation of the transfer process mainly as a result of promotion of tunneling by heavy atom rocking. Activation energies remain considerably smaller than the barrier height and indicate predominance of tunneling even at room temperature.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459129
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  • 17
    Electronic Resource
    Electronic Resource
    Infrared photodissociation of size selected internally excited ethylene clusters (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 6276-6283 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Ethylene clusters (C2H4)n are generated in a supersonic expansion with He and size selected by scattering from a helium beam. The clusters are dissociated upon absorption of a photon from a pulsed CO2 laser by exciting the ν7 mode of the monomer. During the collision about 30 meV of internal energy is transferred to the cluster so that the laser photons interact with internally hot clusters. The frequency and fluence dependences of the photodissociation cross sections are measured for (C2H4)n with n=2,3,4,5, and 6. Nearly all spectra exhibit structure which is most pronounced for the dimer. The overall width (FWHM) decreases from 31.2 cm−1 for the dimer to 12.2 cm−1 for the hexamer, while the maximum position is nearly the same (951.6 cm−1). The structure of the dimer spectrum is attributed to hot bands. The large linewidth corresponds to a short lifetime in the ps range.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453456
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  • 18
    Electronic Resource
    Electronic Resource
    Experimental determination of total reactive cross sections for H+D2(v=0)→HD+D at Ec.m.=2.11 and 1.54 eV (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 3047-3048 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452752
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  • 19
    Electronic Resource
    Electronic Resource
    Reflection and transmission of light by dye monolayers (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 4966-4979 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Using a point-dipole model, we discuss short- and long-range interactions in a 2D array representing a monolayer. Long-range forces may be treated exactly if the film is homogeneous at the wavelength scale and if the effective polarizability including short-range forces is known. Reflection and transmission amplitudes for polarized light are calculated for two monolayer models taking the subphase into account for arbitrary incidence angle and reflection strength. Experimental results are then compared to the theory. The good agreement shows that oblique incidence reflection and transmission spectra are valuable tools for investigating orientation and organization of chromophores in monolayers. Although in most of the studied cases—including J aggregates—the dye chromophore lies flat on the water surface, two instances are presented of molecular aggregates whose transition moments are vertical.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451735
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  • 20
    Electronic Resource
    Electronic Resource
    Electron scattering in dense CO2 gas: Photoionization spectra of CH3I perturbed by CO2 (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 4070-4073 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A photoionization study of CH3I in the presence of dense CO2 (density range: 1.6–10.0×1019 cm−3 ) revealed the prethreshold 2E3/2 Rydberg transitions of methyl iodide perturbed by CO2. From the measured pressure shift of the nd Rydbergs (n=11,12,13,14) the scattering length of CO2 was deduced as A=−0.224 nm, in accord with cross-section data. The vibrational structure of CO2 above 9.54 eV was found to be superimposed on the CH3I absorber photoionization spectrum, yielding a spectrum more detailed than absorption spectra of pure CO2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.460762
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