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  • American Institute of Physics (AIP)  (4)
  • 2010-2014
  • 1990-1994  (4)
  • 1980-1984
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  • 1
    Electronic Resource
    Electronic Resource
    The vibrational spectrum and rotational constants of difluoroethyne FC 3/4 CF. Matrix and high resolution infrared studies and ab initio calculations (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5660-5669 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Infrared spectra of the short-lived difluoroethyne molecule have been recorded in neon and argon matrices between 200 and 5000 cm−1. Fourier transform infrared spectra with a resolution of 0.004 cm−1 have been measured in the gas phase around 1350 cm−1 (ν3, ν2+ν4+ν5, hot bands) and 2150 cm−1 (ν2+ν3, ν1−ν5, hot bands). The high resolution study yields rotational parameters of the ground and all singly excited vibrational states. The interpretation of the experimental data has been guided by ab initio calculations at the SCF (self-consistent-field) level and the correlated MP2 level (Moller–Plesset second order perturbation theory) employing three different large basis sets. The theoretical calculations provide the SCF and MP2 harmonic fields as well as the SCF anharmonic force field of FCCF. The agreement between the available theoretical and experimental results is generally quite good, with the exception of the spectroscopic constants involving the trans-bending mode ν4 where more theoretical work is required. The combined use of theoretical and experimental information leads to an estimate of the equilibrium structure [D∞h, re(CC)=1.1865 A(ring), re(CF)=1.2832 A(ring)] and to recommended "best'' values for the wave numbers of all fundamental vibrations based on the matrix and high resolution infrared data and some ab initio anharmonicity constants. The present study demonstrates the advantages of a combined theoretical and experimental approach to the spectroscopy of short-lived molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461640
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  • 2
    Electronic Resource
    Electronic Resource
    High-resolution rotation–vibration spectroscopy of difluorophosphorane: A combined theoretical and experimental study (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 4603-4614 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The harmonic and anharmonic force fields of PH3F2 have been calculated at the ab initio self-consistent-field level using polarized split-valence and triple-zeta basis sets. PH3F2 has been prepared in pure form and identified unambiguously in the gas phase by Doppler-limited Fourier transform infrared spectroscopy. Guided by the theoretical predictions for the rotation–vibration spectra and the spectroscopic constants, the observed bands have been assigned and several of them rotationally analyzed, in particular ν4/2ν±27, ν2+ν4/ν2+2ν±27, and ν5/ν3+ν8. PH3F2 is found to have a D3h structure, ro(PH)=1.394(4) A(ring) and ro(PF)=1.6468(2) A(ring). The theoretical results are in good agreement with experiment, both for the structure and for the available spectroscopic constants. The present study demonstrates the advantages of a combined theoretical and experimental approach to the spectroscopy of reactive molecules.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458700
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio calculations on monohalogenophosphanes PH2X (X=F,Cl,Br,I), and experimental detection and characterization of PH2F and PH2Cl by high resolution infrared spectroscopy (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 5585-5595 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The harmonic and anharmonic force fields of the title compounds have been calculated at the ab initio self-consistent-field level using effective core potentials and polarized double-zeta basis sets. Additional calculations for PH2F employ larger basis sets and include electron correlation. Many rovibrational constants are predicted theoretically. The infrared spectra generated from the ab initio data have guided the experimental identification of PH2F and PH2Cl in the gas phase. High resolution Fourier transform infrared spectra of these unstable molecules have been recorded for the first time. Rotational analyses for several bands are reported which provide accurate ground state constants and a precise characterization of a number of vibrationally excited states. The accuracy of the ab initio predictions for PH2F and PH2Cl is evaluated by comparisons with these experimental data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468460
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  • 4
    Electronic Resource
    Electronic Resource
    The vibrational spectra of krypton and xenon difluoride: High-resolution infrared studies and ab initio calculations (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 101 (1994), S. 1-14 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fourier transform infrared spectra of KrF2, XeF2, and monoisotopic 136XeF2 have been recorded in the ν3 and ν1+ν3 ranges with an effective resolution of 0.003–0.007 cm−1. About 10 000 rovibrational lines belonging to cold bands and to hot bands with ν1, ν2, 2ν2, and ν3 as lower levels have been assigned and fitted. The high-resolution results from this work and from two previous studies provide a rather complete set of precise spectroscopic constants and accurate ground-state and equilibrium geometries for both molecules. In the case of 84KrF2, r0=188.2821(9) pm supersedes previous incorrect r0 values, and re=187.6930(23) pm represents the first determination of the Kr–F equilibrium distance. Ab initio calculations employing effective core potentials and polarized double-zeta basis sets have been carried out at the following levels: self-consistent-field (SCF) theory, the Møller–Plesset second order perturbation theory (MP2), and coupled cluster theory with single and double excitations (CCSD) and a perturbational treatment of triple excitations (CCSD(T)). Pronounced correlation effects are found, especially for KrF2. The agreement between the correlated theoretical and the experimental results is generally quite good. A theoretical analysis clarifies the origin of the positive α2 vibration–rotation coupling constants which have been observed for the bending vibrations in both molecules. Reliable harmonic and anharmonic force fields are presented for KrF2 and XeF2.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468170
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