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Abstract Computations for sulfamic acid and for SO − 3 with three bases show that d functions centered on S affect severely optimized geometries, SCF energies and deformation densities. Their effect… (More)
Abstract The molecular structure of FBrO 3 has been studied by gas-phase electron diffraction. Least-squares refinements of the molecular geometry using fixed spectroscopic amplitudes revealed two… (More)
Abstract Quadrupole tensor calculations are reported for benzene, naphthalene, anthracene, phenanthrene, biphenyl (planar and twisted), pyrene, -annulene and azulene. Double-zeta and STO/4G basis… (More)
An unexpected disorder has been discovered during an X-ray reinvestigation of the crystal structure of the monocyclic hydrocarbon C 18 H 18 . The study at 80 K by Bregman, Hirshfeld, Rabinovich &… (More)
Abstract The difficulty experienced by C hapman , L ong and J ones in correlating force constants k with theoretical bond orders for the series PO 4 3− , H 2 PO 4 2− , H 2 PO 4 − , H 3 PO 4 is due to… (More)
The device described is carried on a large-diameter ballbearing mounted on a standard sample table, and is driven by a small stepping motor through a toothed rubber timing belt. A novel feature is a… (More)