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  • 1
    Electronic Resource
    Electronic Resource
    On the identification of the vibrational spectrum of cyclic C8 in solid Ar (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 1457-1461 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A recent proposal to assign or reassign absorptions in Fourier transform infrared spectra of the products of evaporating graphite trapped in argon matrices to linear C13 and cyclic C8 has been examined. An analysis of the experimental and theoretical data presented indicates that the claimed identification of linear C13 is unwarranted. Simulations of spectra based on density functional theory calculations and isotopic shift data indicate that an absorption at 1818.0 cm−1 belongs to a carbon chain, and do not support a revision of our earlier identification of the ν12(eu) fundamental of cyclic C8 at 1844.2 cm−1. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.480711
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  • 2
    Electronic Resource
    Electronic Resource
    Detection of cyclic carbon clusters. II. Isotopic study of the ν12(eu) mode of cyclic C8 in solid Ar (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 7025-7033 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The cyclic C8 cluster was detected and identified for the first time in Fourier transform infrared spectra of the products from the laser evaporation of 13C/12C rods trapped in Ar at ∼10 K. Measurements on spectra produced using both 12C- and 13C-enriched rods combined with ab initio predictions have resulted in the assignment of the most intense infrared active mode, ν12(eu)=1844.2 cm−1 of the cyclic C8 isomer with C4h symmetry. A new isotopic perturbation model (IPM) in which normal mode information from ab initio calculations is combined with experimental vibrational frequencies was developed in order to investigate the isotopic vibrational spectrum that is complicated by the fact that the mode is doubly degenerate and mixes with two infrared inactive modes lying nearby. The assignment of ν12(eu) is based on excellent agreement of the frequency, 13C isotopic shifts, and relative intensities with the predictions of earlier density functional theory (DFT) calculations and perturbation treated DFT/B3LYP/cc-pVTZ calculations using the IPM model carried out in the present study. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474945
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  • 3
    Electronic Resource
    Electronic Resource
    Fourier transform infrared observation of the vibrational spectrum of the H2SiCCH radical in Ar at 10 K (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 109 (1998), S. 8355-8364 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Fourier transform infrared study has resulted in the first observation of a vibrational spectrum of the nonplanar H2SiCCH radical produced by trapping the products of the vacuum ultraviolet photolysis of a mixture of SiH4 silane, and C2H2 acetylene, in an Ar matrix at ∼10 K. Two vibrational fundamentals have been observed, the ν3(a′), silicon–carbon stretching mode at 2055.6 cm−1 and the ν4(a′), hydrogen–silicon bending mode at 926.8 cm−1. The vibrational frequencies, relative intensities, and extensive measurements of D and 13C isotopic shifts are all in good agreement with the values predicted by new density functional theory calculations. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.477498
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  • 4
    Electronic Resource
    Electronic Resource
    Detection of cyclic carbon clusters. I. Isotopic study of the ν4(e′) mode of cyclic C6 in solid Ar (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 6032-6037 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The cyclic C6 cluster has been identified for the first time in Fourier transform infrared spectra of the products from the laser evaporation of graphite rods trapped in Ar at ∼10 K. Measurements on spectra produced using both 12C- and 13C-enriched rods combined with the results of new density functional theory calculations performed in the present work as well as previous calculations by Martin and Taylor, have resulted in the assignment of the most intense infrared active mode, ν4(e′)=1694.9 cm−1 of the cyclic C6 isomer with D3h symmetry. This assignment is based on excellent agreement of the frequency, 13C isotopic shifts, and relative intensities with the theoretical predictions. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475316
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  • 5
    Electronic Resource
    Electronic Resource
    Fourier transform infrared isotopic study of the C12 chain trapped in solid Ar (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 5113-5120 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Fourier transform infrared investigation of the 13C isotopic spectrum of linear C12 in solid Ar coupled with density functional theory calculations at the B3LYP/cc-pVDZ level has resulted in the identification of the ν8=1997.2 and ν9=1818.0 cm−1 stretching modes. Agreement between experimental measurements and theory is very good. The identification of a third mode ν7=2140.6 cm−1 is considered tentative. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.481067
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  • 6
    Electronic Resource
    Electronic Resource
    Fourier-transform infrared observation of SiCn chains. I. The ν4(σ) mode of linear SiC9 in Ar at 10 K (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 11214-11220 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The linear SiC9 cluster has been detected for the first time in Fourier-transform infrared spectra observed when the products from the laser evaporation of Si/C rods were trapped in Ar at ∼10 K. Comparison of 13C isotopic shift measurements with the results of density functional theory calculations (DFT) confirms the identification of the ν4(σ) mode of SiC9 at 1935.8 cm−1. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479062
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  • 7
    Electronic Resource
    Electronic Resource
    Vibrational spectra of hexa-atomic silicon-carbon clusters. I. Linear SiC4Si (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 8367-8373 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fourier transform infrared measurements on the spectra of the products of the evaporation of silicon/carbon mixtures trapped in Ar at ∼10 K, combined with the results of ab initio calculations published earlier, and density functional theory (DFT) calculations carried out in the present work, have resulted in the detection for the first time of the linear SiC4Si cluster. Two vibrational fundamentals have been assigned, the C=C stretching mode ν4(σu)=1807.4 cm−1, and the Si–C stretching mode ν5(σu)=719.1 cm−1. The observed frequencies, relative intensities, and isotopic shifts are in very good agreement with the results of the DFT calculations and confirm the previously predicted, linear symmetric geometry for the ground state of SiC4Si. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473898
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  • 8
    Electronic Resource
    Electronic Resource
    Fourier transform infrared observation of the vibrational spectrum of the linear SiCCH radical in Ar at 10 K (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 6222-6230 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Fourier transform infrared study has resulted in the first observation of a vibrational spectrum of the linear SiCCH radical produced by trapping the products of the vacuum ultraviolet photolysis of a mixture of SiH4 silane, and C2H2 acetylene, in an Ar matrix at 10 K. Two fundamentals have been observed, the ν2(σ), carbon–carbon stretching mode at 1989.8 cm−1 and the ν3(σ), silicon–carbon stretching mode at 636.0 cm−1. The frequency of the 1989.8 cm−1 band and the results of extensive measurements of D and 13C isotopic shifts are in good agreement with the predictions of new CCSD(T) (coupled cluster with single, double, and triple excitations) ab initio calculations for the ν2 mode, while the assignment of the 636.0 cm−1 band is considered somewhat less certain. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473616
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  • 9
    Electronic Resource
    Electronic Resource
    Fourier transform infrared observation of the ν1(σ) mode of linear SiCH in Ar at 10 K (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 3504-3508 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Fourier transform infrared (FTIR) study of the products of the vacuum ultraviolet (VUV) photolysis of a mixture of silane (SiH4) and methane (CH4) trapped in solid Ar at ∼10 K has resulted in the first detection of the linear SiCH radical by means of its silicon–carbon stretching mode ν1(σ), which has been observed at 1010.4 cm−1. The results of extensive measurements of D and 13C isotopic shifts are in good agreement with the predictions of new ab initio calculations performed at the CCSD(T)/6-31G** (coupled cluster with single, double and partial inclusion of triple excitations) level, and confirm the identification of the linear SiCH radical. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.475748
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  • 10
    Electronic Resource
    Electronic Resource
    Vibrational spectra of penta-atomic silicon–carbon clusters. II. Linear Si2C3 (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 181-185 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Fourier transform infrared matrix measurements carried out in conjunction with ab initio calculations reported in a companion paper by Rittby have resulted in the first identification of two fundamental vibrations, the C=C stretching mode ν3(σu)=1955.2 cm−1, and the Si–C stretching mode ν4(σu)=898.9 cm−1, of the SiC3Si cluster formed by trapping the products of the vaporization of silicon/carbon mixtures in Ar at 10 K. The observed frequencies, relative intensities, and 13C, 29Si, and 30Si isotopic shifts for the ν3 and ν4 vibrations are in good agreement with the results of the ab initio calculations at the second-order many-body perturbation theory [MBPT(2)] level which predict a linear centrosymmetric geometry for the ground state of SiC3Si. The results of force constant adjustment calculations are consistent with the proposed vibrational assignments and structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466977
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