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NASA NTRS1978

Theoretical study of HSiO/+/ and HOSi/+/

Results are reported for quantum-mechanical studies of the ions HSiO(+) and HOSi(+). The equilibrium geometries, rotation constants, and relative stabilities of these ions are determined using the matrix Hartree-Fock model with a basis set of Slater exponential functions. Optimum bond lengths are calculated, and an empirical correction to the computed bond lengths is introduced. The isomer HOSi(+) is found to be more stable than HSiO(+). A frequency of 35.77 GHz is obtained for the J = 1-0 transition of HOSi(+) by assuming that the vibration-rotation interaction constants for this isomer are the same as those for HCP.

Wilson, S.↗

DOE OSTI2020

Materials Data on HoSI by Materials Project

HoSI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one HoSI sheet oriented in the (0, 0, 1) direction. Ho3+ is bonded to four equivalent S2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing HoS4I2 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.72 Å) and two longer (2.73 Å) Ho–S bond lengths. Both Ho–I bond lengths are 3.04 Å. S2- is bonded to four equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing SHo4 trigonal pyramids. I1- is bonded in an L-shaped geometry to two equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HoSi by Materials Project

HoSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to seven equivalent Si atoms. There are a spread of Ho–Si bond distances ranging from 2.94–3.12 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HoSi by Materials Project

HoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Ho–Si bond distances ranging from 2.93–3.15 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Ho and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Rotationally-resolved excitation spectroscopy of the alkoxy and alkylthio radicals in a supersonic jet

Rotationally-resolved laser excitation spectra have been obtained for the alkoxy radicals (CH3O, C2H5O, i-C3H7O) and the alkylthio radicals (CH3S, C2H5S, i-C3H7S) in a supersonic jet expansion. Low resolution (0.2/cm) excitation spectra have helped identify several vibronic bands belonging to the A-X electronic system for these jet-cooled free radicals. High resolution (0.07/cm) laser-induced fluorescence excitation spectra have aided the unraveling of the associated rotational structure and in certain cases (CH3O and CH3S, for example) enabled explicit rotational (J,K) assignments of the transitions.

Misra, Prabhakar↗