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  • 1985-1989  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    Weakly bound NeHF (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 711-721 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have used ab initio methods to characterize the Ne–HF van der Waals complex. The interaction energy was determined using size consistent, correlated CEPA wave functions expanded in a Gaussian basis chosen to represent both intraatomic effects and the low order multipole moments and polarizabilities of Ne and HF. The calculated well depths are −65 cm−1 for linear Ne–HF and −39 cm−1 for linear Ne–FH, with an intervening saddle point at −27 cm−1. The induction contribution to the energy is significantly greater for Ne–HF than for Ne–FH, but dispersion remains the dominant attraction over the region of interest. Converged variational and close-coupling calculations using the ab initio potential surface reveal three bound levels of the Ne–HF stretch mode, and several metastable levels correlating asymptotically with rotationally excited HF( j=1). Though nearly degenerate, the lifetimes of the two metastable Π (body frame Λ=±1) bending levels differ markedly because of different rotational coupling strengths to the Σ (body frame Λ=0) bending state, which undergoes rapid rotational predissociation. From the calculated line positions, widths, and intensities we have synthesized far infrared and infrared spectra of Ne–HF and Ne–DF.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457177
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Symmetry breaking in HCl and DCl dimers: A direct near-infrared measurement of interconversion tunneling rates (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 4418-4419 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The interconversion tunneling frequencies for (HCl)2 and (DCl)2 are obtained from near-infrared absorption spectra of the H(D)Cl stretching transitions, to spectroscopic precision for the mixed 35Cl–37Cl dimers. A phenomenological model of the interconversion process explains several experimental observations, and provides good estimates of the splittings expected for the 35Cl–35Cl and 37Cl–37Cl species.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.456774
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Slit jet infrared spectroscopy of NeHF complexes: Internal rotor and J-dependent predissociation dynamics (1989)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 91 (1989), S. 722-731 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Direct absorption tunable difference frequency IR spectroscopy in a slit jet supersonic expansion has been used to observe complexes of Ne with HF for the first time. Spectra of both the weak HF stretch fundamental (1000)←(0000) and the 10–20 fold more intense bend and stretch combination band (111e,f0)←(0000) transitions are observed, and illustrate several interesting dynamical features. The large ratio of combination band to fundamental intensity is evidence for a highly isotropic potential with respect to HF rotation. The HF bend vibration is thus better thought of as nearly free internal rotor motion with a nearly good space fixed quantum number, jHF =1. Weak anisotropy in the potential permits the jHF=1 (Πebend) levels to relax intramolecularly to jHF =0 (Σ) levels, leading to predissociative line broadening in the sub-Doppler slit jet spectra. This observed dissociation of NeHF with 44 cm−1 of internal excitation provides a rigorous upper limit to the binding energy. The Πfbend levels, on the other hand, have no lower energy internal rotor states of the correct parity to relax into, and thus the (111f0) ←(0000) spectra exhibit linewidths limited by the apparatus resolution. The internal relaxation of the jHF=1 (Πebend) levels results from Coriolis mixing with the Σbend states (1200) by overall rotation of the NeHF complex, and thus the lifetimes depend dramatically on J. The J-dependent predissociation rates observed are in remarkably quantitative agreement with quantum scattering calculations on the CEPA ab initio surface of ONeil and co-workers.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.457178
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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