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Papers by Charles Bauschlicher
The Journal of Chemical Physics, 2001
The spectrum of CrH has been reinvestigated in the 9000–15 000 cm−1 region using the Fourier tran... more The spectrum of CrH has been reinvestigated in the 9000–15 000 cm−1 region using the Fourier transform spectrometer of the National Solar Observatory. The 1-0 and 1-1 bands of the A 6Σ+-X 6Σ+ transition have been measured and improved spectroscopic constants have been determined. A value for the 2-0 band origin has been obtained from the band head using estimated spectroscopic constants. These data provide a set of much improved equilibrium vibrational and rotational constants for the A 6Σ+ state. An accurate description of the A-X transition has been obtained using a multireference configuration interaction approach. The inclusion of both scalar relativity and Cr 3s3p correlation are required to obtain a good description of both states. The ab initio computed Einstein coefficients and radiative lifetimes are reported.
Physical Review B, 2005
The transverse polarizabilities of carbon nanotubes are computed using Hartree-Fock ͑HF͒ and dens... more The transverse polarizabilities of carbon nanotubes are computed using Hartree-Fock ͑HF͒ and density functional theory ͑DFT͒. The results of these calculations have implications for nanoelectronics, specifically for the possibility of using nanotubes as shielding for nanoelectrical components, as the results do not support the proposed enhanced polarizability, and hence enhanced shielding, of nanotubes based on metallicity. The HF and DFT calculations are shown to be in close agreement, and this agreement is discussed. We find the polarizability per unit length depends on the square of the tube radius, and is not dependent on metallicity. The current calculations are consistent with tight binding calculations using four orbitals per carbon with regard to both trend and magnitude, but differ from some recent tight binding calculations performed using one orbital per carbon. The calculations detailed in this paper are the most elaborate to date, and settle contradictory reports in the literature.
The Journal of Physical Chemistry B, 2004
We successfully functionalized single-walled carbon nanotubes (SWNTs) through a microwave dischar... more We successfully functionalized single-walled carbon nanotubes (SWNTs) through a microwave discharge of ammonia. Evidence is supplied through Fourier transform infrared (FTIR) spectroscopy with band assignment aided by computational modeling. X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy results also provide supporting evidence of functional groups attached to the surfaces of SWNTs from ammonia plasma.
The Journal of Chemical Physics, 2001
The spectrum of CrH has been reinvestigated in the 9000–15 000 cm−1 region using the Fourier tran... more The spectrum of CrH has been reinvestigated in the 9000–15 000 cm−1 region using the Fourier transform spectrometer of the National Solar Observatory. The 1-0 and 1-1 bands of the A 6Σ+-X 6Σ+ transition have been measured and improved spectroscopic constants have been determined. A value for the 2-0 band origin has been obtained from the band head using estimated spectroscopic constants. These data provide a set of much improved equilibrium vibrational and rotational constants for the A 6Σ+ state. An accurate description of the A-X transition has been obtained using a multireference configuration interaction approach. The inclusion of both scalar relativity and Cr 3s3p correlation are required to obtain a good description of both states. The ab initio computed Einstein coefficients and radiative lifetimes are reported.
Physical Review B, 2005
The transverse polarizabilities of carbon nanotubes are computed using Hartree-Fock ͑HF͒ and dens... more The transverse polarizabilities of carbon nanotubes are computed using Hartree-Fock ͑HF͒ and density functional theory ͑DFT͒. The results of these calculations have implications for nanoelectronics, specifically for the possibility of using nanotubes as shielding for nanoelectrical components, as the results do not support the proposed enhanced polarizability, and hence enhanced shielding, of nanotubes based on metallicity. The HF and DFT calculations are shown to be in close agreement, and this agreement is discussed. We find the polarizability per unit length depends on the square of the tube radius, and is not dependent on metallicity. The current calculations are consistent with tight binding calculations using four orbitals per carbon with regard to both trend and magnitude, but differ from some recent tight binding calculations performed using one orbital per carbon. The calculations detailed in this paper are the most elaborate to date, and settle contradictory reports in the literature.
The Journal of Physical Chemistry B, 2004
We successfully functionalized single-walled carbon nanotubes (SWNTs) through a microwave dischar... more We successfully functionalized single-walled carbon nanotubes (SWNTs) through a microwave discharge of ammonia. Evidence is supplied through Fourier transform infrared (FTIR) spectroscopy with band assignment aided by computational modeling. X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy results also provide supporting evidence of functional groups attached to the surfaces of SWNTs from ammonia plasma.