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  • American Institute of Physics (AIP)  (9,740)
  • 1995-1999  (9,740)
  • 1997  (9,740)
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Publisher
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  • 1995-1999  (9,740)
Year
  • 1
    Electronic Resource
    Electronic Resource
    Vibronic analysis of the ion-pair (E0+)←ground state (X0+) transition of BrCl (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3345-3351 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Vibrationally and rotationally resolved spectra of the first-tier E0+(v′) ion-pair state ←X0+(v′′=0) ground-state transition of jet-cooled BrCl near 145 nm were recorded by exciting the halogen with a tunable vacuum ultraviolet "laser" generated by four-wave difference mixing in Kr gas, and detecting the ions produced by (1+1′) resonance enhanced multiphoton ionization in a linear time-of-flight mass spectrometer. J-numberings for thirty individual isotopic bands were established by ground-state combination differences, and per band rotational constants were derived. Extensive perturbations precluded the determination of an unambiguous absolute v′-numbering for the observed features or equilibrium rotational constants. However, excited-state vibrational isotope shift measurements do indicate that transitions from v′′=0 of the ground-state probe vibrational levels between v′=173 and 205. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474709
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  • 2
    Electronic Resource
    Electronic Resource
    Solvation of the methoxy radical in small clusters (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3363-3375 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: In this work we analyze clusters between the methoxy radical (CH3O, an open-shell molecule) and the nonpolar solvents Ar, N2, CH4, and CF4. CH3O is formed through the photolysis of CH3OH vapor in a supersonic expansion of CH3OH and a solvent gas (Ar, N2, CH4, CF4) seeded in a carrier gas of He. The radical and solvent molecules are cooled to ∼15–20 K and form clusters. These clusters are probed using laser induced fluorescence (LIF) of the CH3O radical. An extensive set of calculations, including ab initio and atom–atom potential calculations and rotational contour simulations are performed for each cluster in order to elucidate the cluster structure and the nature and relative importance of the limiting types of interactions that are responsible for cluster binding. A final minimum energy structure is presented for each cluster, together with the analysis of the limiting type of interactions that generate the van der Waals binding of the cluster. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474711
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  • 3
    Electronic Resource
    Electronic Resource
    Vibrational eigenvalues and eigenfunctions for planar acetylene by wave-packet propagation, and its mode-selective infrared excitation (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3402-3416 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Vibrational eigenvalues with estimated errors 〈5×10−2 cm−1 and their corresponding eigenfunctions for J=0 5D (planar) acetylene modeled by the Halonen–Child–Carter potential-energy surface are obtained using an energy-shifted, imaginary-time Lanczos propagation of symmetry-adapted wave packets. A lower resolution (∼4 cm−1) vibrational eigenspectrum of the system is also calculated by the Fourier transform of the autocorrelation of an appropriate wave packet. The eigenvalues from both approaches are in excellent agreement. The wave function of the molecule is represented in a direct-product discrete variable representation (DVR) with nearly 300 000 grid points. Our results are compared with the previously reported theoretical and experimental values. We use our 69 computed eigenstates as a basis to perform an optimal control simulation of selective two-photon excitation of the symmetric CH-stretch mode with an infrared, linearly polarized, transform-limited, and subpicosecond–picosecond laser pulse. The resulting optimal laser pulses, which are then tested on the full DVR grid, fall within the capabilities of current powerful, subpicosecond, and tunable light sources. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474714
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  • 4
    Electronic Resource
    Electronic Resource
    High resolution electronic spectroscopy of the R⋅SH complexes (R= Ne, Ar, Kr) (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3447-3459 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The high resolution laser induced fluorescence spectra of the A˜ 2Σ+−X˜ 2Π3/2 electronic transition of the R⋅SH/D (R= Kr, Ar, Ne) van der Waals (vdW) complexes are reported. Analysis of these bands requires the inclusion of rotation, fine and hyperfine structure, spin-rotation interactions, and parity splittings. A number of molecular parameters are determined, along with internuclear bond distances between the R and the SH moiety. Comparison of the present results for R⋅SH/D is made with the analogous R⋅OH/D species where applicable. In addition, the detailed "rotational" structure and the highly precise determinations of the band origins of the different heavy atom isotopomers are critical for absolute vibrational quantum number assignment in the A˜ state. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474717
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  • 5
    Electronic Resource
    Electronic Resource
    Theory of quasielastic light scattering of a ternary solution consisting of two homopolymers with arbitrary optical, hydrodynamic, and thermodynamic properties (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3675-3683 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The temporal dependence of the time correlation function detected by quasielastic light (QEL) scattering in solution consisting of two homopolymers with arbitrary hydrodynamic and thermodynamic properties is investigated. New results appropriate for the ternary polymer solution in various concentrations are obtained. These new results should facilitate the analysis of the QEL scattering data of a ternary solution in any concentrations. Information about tracer diffusion coefficients of the constitutive polymers and their excluded volume interaction parameter is shown to be obtainable from the QEL experiment of the ternary polymer solution. Applications to ternary polymer solutions with one polymer isorefractive with the solvent, solutions with two polymers differing only in molecular weight, and solutions with two polymers having arbitrary refractive index increments are discussed. Clarification in regard to the ternary solution under the zero average contrast (ZAC) condition is also made. It is shown that under the ZAC condition, the autocorrelation function of the composition fluctuation in general decays with two exponentials, even at 1:1 symmetric composition. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474723
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  • 6
    Electronic Resource
    Electronic Resource
    Structural relaxation rates near the ice surface: Basis for separation of the surface and subsurface spectra (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3726-3729 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A differential in the relaxation rates of the ice surface and subsurface during Ostwald ripening near 138 K is the basis for a new approach to determination of the separate surface and subsurface vibrational spectra of ice nanocrystals. The resulting FT-ir spectrum of the ice subsurface matches that previously obtained from adsorbate-induced relaxation of the subsurface, confirming both the form of the surface and subsurface spectra, and the disordered nature of the surface of the nanocrystals. From these data, together with the results of simulation studies, ice emerges as the only molecular crystalline substance for which the surface and subsurface spectra are known and assigned. Semiquantitative rates of the structural relaxations near the surface, for bare ice and ice coated with the adsorbate SO2, have also been determined. Finally, spectral data are presented that track the insertion of SO2 into the vulnerable strained H bonds common to simulated structures of the ice surface. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474728
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  • 7
    Electronic Resource
    Electronic Resource
    All-electron Dirac–Fock–Roothaan calculations for the ThO molecule (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 3738-3739 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Accurate all-electron Dirac–Fock–Roothaan calculations were performed for the 1Σ+ ground state of ThO using Gaussian basis sets of Th (24s20p16d12f)/[19s15p12d5f] and O (10s6p1d)/[7s4p1d]. The relativistic effects in ThO were found to slightly extend the bond length re, to increase the dissociation energy De, and to decrease the harmonic frequency ωe. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474487
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  • 8
    Electronic Resource
    Electronic Resource
    On the molecular phase in coherent control (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 2734-2737 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Systematic analysis is carried out for molecular phase in (ω1,ω3) coherent control scheme. Two mechanisms for nonzero molecular phase are proposed. It is shown that the imaginary part of the three-photon transition operator, which is due to the contribution of the intermediate continuua, can give different phase factors for the one- and three-photon transition amplitudes, yielding very important effects of molecular phase in (ω1,ω3) coherent control. We also show that the interactions between the final continuum states can result in nonzero molecular phase, when the intermediate states are discrete. These findings are discussed in relation to Gordon and co-workers' recent observations [Zhu et al., Science 270, 77 (1995)] on phase lag. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474632
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  • 9
    Electronic Resource
    Electronic Resource
    Line strengths of diatomics: The b 1Σ+v′=0→X 3Σ−v″=0 transition of the NF radical (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 2752-2759 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Line intensities in the (0,0) band of NF(b 1Σ+→X 3Σ−) spin forbidden emission have been observed in a microwave apparatus. Deduced line strengths of the OP and SR well resolved branches are shown differently, in contrast with the theoretical prevision, and are interpreted by taking into account some peculiarities of the NF radical. An intermediate (a) and (b) Hund case is seen to apply toOP and SR in the whole rotational range examined. Accordingly, a reliable value for the effective transition momentμe is evaluated from the experiment. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475127
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  • 10
    Electronic Resource
    Electronic Resource
    Reactions of laser-ablated chromium atoms with dioxygen. Infrared spectra of CrO, OCrO, CrOO, CrO3, Cr(OO)2, Cr2O2, Cr2O3 and Cr2O4 in solid argon (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 2798-2806 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Reactions of laser-ablated Cr atoms with O2 gave a very strong, sharp 965.4 cm−1 band and weak, sharp 1869.7, 984.3, 914.4, 846.3, 716.2, and 643.1 cm−1 bands. The 1869.7, 965.4, and 914.4 cm−1 bands track together on annealing, show 52Cr, 53Cr, 54Cr isotopic splittings appropriate for a single Cr atom and triplets with statistical 16,18O2 for two equivalent O atoms, and are assigned to the ν1+ν3, ν3 and ν1 modes of the bent (128°±4°) chromium dioxide OCrO molecule. The 984.3 cm−1 band shows chromium isotopic splittings for two Cr atoms and 16,18O2 components for two O atoms, and is attributed to the bent CrOCrO molecule. The weak 846.3 cm−1 band exhibits proper oxygen isotopic behavior for CrO and is redshifted 39 cm−1 from the gas-phase value, the maximum shift observed for a first row transition metal monoxide. The sharp 716.2 and 643.1 cm−1 bands track together; the former reveals Cr isotopic splittings for two Cr atoms and the latter 16,18O2 splittings for two sets of dioxygen subunits; the branched-puckered-ring dimer O(Cr2O2)O is identified. Annealing produces new bands due to CrOO, CrO3, Cr(OO)2 and the ring dimers (Cr2O2) and (Cr2O2)O, which are identified from isotopic shifts and splitting patterns. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474637
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