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  • 1
    Electronic Resource
    Electronic Resource
    Predissociating fundamental vibrations of DCN---DF (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 86 (1987), S. 2518-2524 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Gas phase rovibrational analysis of ν1, ν2, and ν3 vibrationally predissociating fundamentals arising from D–F, D–C, and C≡N stretching vibrations of DCN–DF are reported. The rotational substructure in these fundamentals and a total of five associated hot bands have been assigned, thus providing precisely determined band origin frequencies, distortion, and rotational constants. The following molecular parameters were determined for the three fundamentals (in cm−1): ν0(ν1)=2730.8909(2), ν0(ν2)=2638.1309(1), ν0(ν3)=1943.0046(3), B0=0.111 807(1), D0J =0.1946(4)×10−6, α1=0.001 449(2), α2=−0.003 00(1), α3=−0.000 399(1). The l-type doubling constants q‘7 =0.378(3)×10−3 and q7 =0.380(3)×10−3 cm−1 were determined from the observed splitting in ν2+ν17−ν17. Anharmonic cross terms X027 =−0.600(3) and X037 =−0.61(3) cm−1 were also evaluated. Lifetimes of the ν1, ν2, and ν3 excited states were demonstrated to be 5.7(6)×10−10, 5.2(5)×10−9, and 3.0(5)×10−9 s, respectively.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452104
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular dynamics in hydrogen-bonded interactions: A preliminary experimentally determined harmonic stretching force field for HCN---HF (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 4478-4486 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Observation of the 2ν1 overtone band in the hydrogen-bonded complex HCN---HF permits evaluation of the anharmonicity constant X11=−116.9(1) cm−1 and determination of the anharmonicity corrected fundamental frequency ω1. This information, and available data from previous rovibrational analyses in the common and perdeuterated isotopic species of HCN---HF, offer an opportunity for calculation of an approximate stretching harmonic force field. With the assumptions f12=f24=0.0, the remaining force constants (in mdyn/A(ring)) are evaluated as: f11=8.600(20), f22=6.228(9), f33=19.115(40), f44=0.2413(39), f13=0.000(13), f14=0.0343(2), f23=−0.211(6), f34=0.000(2). These compare to f11=9.658(2) in the HF monomer and f11=6.244(3) and f33=18.707(16) in the HCN monomer. These results provide the information necessary to quantitatively assess the applicability of the Cummings and Wood approximation in this hydrogen-bonded complex and also give an estimate of Dej, the equilibrium distortion constant in the harmonic limit. Comparisons of these experimentally determined parameters with the predictions of ab initio molecular orbital calculations at several levels of approximation are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.452861
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  • 3
    Electronic Resource
    Electronic Resource
    Determination of dissociation energies and thermal functions of hydrogen-bond formation using high resolution FTIR spectroscopy (1987)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 87 (1987), S. 5674-5680 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A technique which employs high resolution Fourier transform infrared spectroscopy is demonstrated for evaluation of hydrogen bond dissociation energies D0 and De. Results for HCN--HF give a D0=20.77(22) and De =28.77(45) kJ/mol which are compared with previously determined values obtained from microwave absolute intensity measurements and ab initio molecular orbital calculations. Rovibrational band information available for HCN--HF also permits evaluation of thermal functions of dimer formation in kJ/mol: ΔU(open circle)298.2 =20.1(2), ΔH(open circle)298.2 =22.6(2), ΔG(open circle)298.2 =59.4(2), ΔS(open circle)298.2 =−0.1235.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.453542
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  • 4
    Electronic Resource
    Electronic Resource
    Infrared spectrum of the overtone band 2ν05 of the hydrogen bonded complex HCN---HF (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 2401-2405 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The infrared spectrum of the overtone of the "intramolecular'' bending vibration 2ν05 of the hydrogen bonded complex HCN---HF centered at 1437.539 91(24) cm−1 has been obtained with a resolution of 0.006 cm−1. Line assignments for this band as well as two hot bands 2ν05+ν17−ν17 and 2ν05 +2ν27−2ν27 have been made, and rotational constants for all the levels involved have been determined. Despite the fact that the higher J energy levels of the observed lines of 2ν05 are above the dissociation energy of the complex, no predissociative line broadening is apparent.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451095
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  • 5
    Electronic Resource
    Electronic Resource
    The spectroscopy and molecular dynamics of the high frequency ν16 intermolecular vibrations in HCN---HF and DCN---DF (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 89 (1988), S. 2775-2780 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Gas phase rovibrational analysis of the high frequency intermolecular hydrogen bonded bending overtone 2ν06 [ν0=1132.4783(2) cm−1] in HCN---HF and its corresponding perdeuterated fundamental ν16 [ν0=409.1660(2) cm−1] are reported. Evaluated rovibrational parameters provide the basis for quantitative modeling of the molecular dynamics associated with this vibration. A quantum mechanical calculation permits determination of the quadratic and quartic force constants K66=537(17) and K6666=4.98(12) cm−1 which in turn are used to estimate the pertinent cubic band stretching interaction constants K466=−149.3(50) cm−1 and account for the unexpected behavior in the rotational constant B16. Second order expansion of the vibrational term energies, give X46=−21.61(2), X67=−7.694(1), X66=−14.84(90), g66=−31.04(90) cm−1, neglecting corrections for Fermi resonance. The common isotopic species equilibrium rotational constant Be is evaluated to be 3681.1(11) MHz.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.455030
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  • 6
    Electronic Resource
    Electronic Resource
    Erratum: Determination of dissociation energies and thermal functions of hydrogen bond formation using high resolution FTIR spectroscopy [J. Chem. Phys. 87, 5674 (1987)] (1988)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 88 (1988), S. 6678-6679 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.454763
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  • 7
    Electronic Resource
    Electronic Resource
    Rovibrational analysis of ν3 HCN---HF using Fourier transform infrared spectroscopy (1985)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 83 (1985), S. 6188-6192 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The gas phase rovibrational spectrum of the ν3 band arising from the C≡N stretching vibration in the hydrogen bonded heterodimer HCN---HF has been observed at 0.004 cm−1 instrumental resolution using a Fourier transform infrared spectrophotometer. Analysis of the spectrum gave the following molecular parameters (in cm−1): ν3=2120.935(12), α3=+5.06(19)×10−4, B'=0.119 283(19), D'J=2.30(7)×10−7. Excited state amplitude lifetimes of observed transitions are demonstrated to be 5.6(4)×10−10 s.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.449564
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  • 8
    Electronic Resource
    Electronic Resource
    A near-infrared Fourier-transform planar supersonic jet spectrometer for rovibrational studies of weakly bound dimers and trimers (1995)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 66 (1995), S. 4375-4384 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: A high-resolution FTIR supersonic slit jet absorption spectrometer is described for the investigation of weakly bound dimers and trimers in the near-infrared spectral region. The spectrometer is demonstrated to conservatively have a sensitivity of 6×108 molecules/cc/state and can be operated at an apodized resolution of 0.004 cm−1. To illustrate the performance of the spectrometer, it has been applied to the rovibrational analysis of the band spectra of three weakly bound species in the near infrared: ν1 OC–HF, ν1 N2–HCl, and ν5 (H35Cl)3. The recorded spectra of these species are compared with corresponding investigations using state-of-the-art tunable infrared laser supersonic jet or molecular-beam spectrometers to illustrate the capabilities and limitations of the current FTIR supersonic jet spectrometer. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1145331
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  • 9
    Electronic Resource
    Electronic Resource
    Rotational analysis and vibrational predissociation in the ν2 band of HCN dimer (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 85 (1986), S. 105-108 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The rovibrational infrared spectrum of the bound C–H stretching vibration, ν2, in the HCN dimer has been analyzed. Observed transition frequencies have been combined with previously recorded microwave data to obtain the following molecular parameters (in cm−1): ν2=3241.5696(8), α2=−0.000 110(1), B‘=0.058 233 92(1), B'=0.058 344(1), D‘J =0.7013(52)×10−7, DJ =0.6636(18)×10−7. The observed full widths at half-maximum intensity of the observed transitions are consistent with excited state lifetimes of 1.7(4)×10−9 s.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.451646
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  • 10
    Electronic Resource
    Electronic Resource
    Rovibrational analysis of an intermolecular hydrogen-bonded vibration: The ν16 band of HCN---HF (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 6115-6118 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The infrared spectrum of the intermolecular bending vibration, the ν16 band, of the heterodimer HCN---HF has been obtained with 0.010 cm−1 resolution, and the rotational structure of this band has been assigned. The spectroscopic constants of the ν16 state in cm−1 are: ν0=550.0285(2); B6=0.117 652 9(10); D6J =0.2791(5)×10−6; q6=0.579(8)×10−4; α6=−0.002 137(1), where the uncertainties cited are one standard deviation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450751
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