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  • 1
    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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  • 2
    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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  • 3
    Electronic Resource
    Electronic Resource
    Vibrational spectra of penta-atomic silicon–carbon clusters. III. Pentagonal Si3C2 (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 104 (1996), S. 2818-2824 
    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 vaporization of silicon/carbon mixtures trapped in argon at ∼10 K combined with the results from a published ab initio study and from new theoretical calculations carried out in the present work, have resulted in the first observation of a spectrum for the pentagonal Si3C2 cluster. Three vibrational fundamentals have been assigned: the ν2(a1) symmetric "breathing'' vibration at 681.1 cm−1, the ν7(b2) Siα–C–C–Siα stretching deformation at 956.7 cm−1, and the ν8(b2) C–Siβ–C antisymmetric stretching vibration at 597.8 cm−1. The observed frequencies, relative intensities, and 13C, 29Si, and 30Si isotopic shifts are in excellent agreement with the theoretical predictions. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471534
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  • 4
    Electronic Resource
    Electronic Resource
    Vibrational spectra of tetra-atomic silicon–carbon clusters. I. Rhomboidal Si3C in Ar at 10 K (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 6509-6514 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The vibrational spectrum of Si3C has been observed for the first time in a Fourier transform infrared study of the products of the vaporization of carbon/silicon mixtures trapped in Ar at 13 K. Five of the six fundamental modes have been assigned: the symmetric breathing vibration, ν1(a1)=658.2 cm−1; the Siβ–Siα–Siβ symmetric deformation vibration, ν2(a1)=511.8 cm−1; the Siβ–C–Siβ symmetric deformation vibration, ν3(a1)=309.5 cm−1; the Siβ –C antisymmetric stretching vibration, ν5(b2)=1101.4 cm−1; and the Siα–Siβ antisymmetric stretching vibration, ν6(b2)=357.6 cm−1. The assignments are supported by 13C, 29Si, and 30Si isotopic data and are in excellent agreement with the predictions of an ab initio study carried out by Rittby in collaboration with this work. The results of force constant adjustment calculations are consistent with the ground state geometry established by the ab initio calculation, a rhomboidal structure of C2v symmetry, with carbon–silicon transannular bonding between the two equivalent Siβ atoms.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462588
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  • 5
    Electronic Resource
    Electronic Resource
    Fourier transform vibrational spectroscopy of Si2C in solid Ar (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 95 (1991), S. 5612-5617 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Fourier transform infrared study of the vibrational spectrum of Si2C produced by vaporizing mixtures of silicon and carbon-12 or carbon-13 and quenching the products in Ar at 13 K has confirmed a previously observed vibration at 1188.4 cm−1 as the ν‘3(b2), antisymmetric Si–C stretching mode, and resulted in the identification of a new vibration at 839.5 cm−1 as the ν1(a1), symmetric Si–Si stretching fundamental. No bending mode has been observed; however, the identification of an absorption at 1354.8 cm−1 as the ν‘2(a1)+ν3(b2) combination band is proposed. The results are confirmed by 13C, 29Si, and 30Si isotopic data and are in excellent agreement with the predictions of ab initio calculations carried out by Rittby in collaboration with this work. Force constant adjustment calculations confirm the ground state geometry as a floppy, bent symmetrical structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.461636
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  • 6
    Electronic Resource
    Electronic Resource
    Fourier transform far infrared spectroscopy of the ν'3 vibration of SiC2 in Ar at 10 K (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 5424-5428 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A Fourier transform study of the vibrational spectrum of SiC2 produced by vaporizing mixtures of silicon and carbon-12 or carbon-13 at 2900 K and quenching the products in argon at 10 K, has enabled the identification for the first time of the ν‘3(b2) vibrational mode, which the results of an earlier matrix study had suggested should lie in the far infrared. The assignment of a frequency observed at 160.4 cm−1 to the ν″3 mode is confirmed by isotopic data and supported by the predictions of ab initio calculations. Optimized force constants have been derived using the frequencies of the newly assigned mode, the previously reported, ν‘1(a1)=1741.3 and ν″2(a1)=824.3 cm−1 vibrations, and their values on single and double carbon-13 substitution. Two models, cyclic and T-shaped, are discussed for the molecule, which is of C2V symmetry.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459638
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  • 7
    Electronic Resource
    Electronic Resource
    Vibrational spectra of tetra-atomic silicon–carbon clusters. II. Si2C2 in Ar at 10 K (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 6354-6361 
    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 vaporization of silicon/carbon mixtures trapped in solid argon in concert with ab initio calculations using second order many body perturbation theory have resulted in the identification for the first time of two vibrational fundamentals, ν3(b1u)=982.9 and ν4(b2u)=382.2 cm−1, of the rhombic ground state structure of Si2C2. The observed frequencies, intensities, and isotopic shifts are in good agreement with the ab initio predictions. Tentative assignments are also made for fundamentals of the linear (SiCCSi) and distorted trapezoidal isomers. The relative energies of the three isomers have been estimated at various ab initio levels. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.469352
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  • 8
    Electronic Resource
    Electronic Resource
    Fourier transform infrared spectroscopy of the ν2 vibration of BC2 in Ar at 10 K (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 3398-3405 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The products of vaporization of boron/carbon mixtures around 3000 K were trapped in argon matrices at 10 K and their Fourier transform infrared spectra were measured. Analysis of the spectra combined with the predictions of density functional theory (DFT) calculations have resulted in the assignment of a previously observed vibration at 1194.4 cm−1 to the ν2 fundamental of cyclic BC2, which is effectively symmetric. The assignment is supported by 10B, 11B, and 13C isotopic data and is in good agreement with the theoretical predictions. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472225
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