John H. Yates Publications

John H. Yates, B.S. (Physical Chemistry), M.S. (X-ray Crystallography), Ph.D. (Theoretical /Computational Chemistry) Publications

J.H. Yates and R.M. Pitzer, "ab initio Geometry and Vibrational Frequencies for Lithium Peroxide", The Journal of Chemical Physics, Vol. 66, 1977, pp. 3592-3597.
J.H. Yates and R.M. Pitzer, "Molecular and Electronic Structures of Transition Metal Triflourides", The Journal of Chemical Physics, Vol. 70, 1979, pp. 4049-4055.
G.A. Jeffrey and J.H. Yates, "Application of ab initio Molecular Orbital Calculations to the Structural Moieties of Carbohydrates. 4", The Journal of the American Chemical Society, Vol. 101, 1979, pp. 820-825.
G.A. Jeffrey and J.H. Yates, "Stereographic Representation of the Cremer-Pople Ring Puckering Parameters for Pyranoid Rings", Carbohydrate Research, Vol. 74, 1979, pp. 319-322.
John H. Yates, "The Cambridge Crystallographic Data Base DEC-10 Version Manual", Tech. report TR-79-1, Department of Crystallography, University of Pittsburgh, 1979.
G.A. Jeffrey and J.H. Yates, "Application of ab initio Molecular Orbital Calculations to the Structural Moieties of Carbohydrates. Part VI", Carbohydrate Research, Vol. 79, 1980, pp. 155-163.
G.A. Jeffrey and J.H. Yates, "Application of ab initio Molecular Orbital Calculations to the Structural Moieties of Carbohydrates. Part 7", Carbohydrate Research, Vol. 96, 1981, pp. 205-213.
P.A. Christiansen, K.S. Pitzer, Y.S. Lee, J.H. Yates, W.C. Ermler, and N.W. Winter, "Improved ab initio Effective Core Potentials for Ar, Kr, and Xe with Applications to their Homonuclear Dimers", The Journal of Chemical Physics, Vol. 75, 1981, pp. 5410-5415.
J.H. Yates, W.C. Ermler, N.W. Winter, Y.S. Lee, P.A. Christiansen, and K.S. Pitzer, "ab initio Potential Energy Curves for the low-lying Electronic States of the Argon Excimer", The Journal of Chemical Physics, Vol. 79, 1983, pp. 6145-6149.
G.A. Jeffrey, J.R. Ruble, and J.H. Yates, "Neutron Diffraction at 15K and 120K and ab initio Molecular Orbital Studies of the Molecular Structure of 1,2,4-Triazole", Acta. Cryst., Vol. B39, 1983, pp. 388-394.
G.A. Jeffrey, J.R. Ruble, and J.H. Yates, "π-Bond Anisotropy in the Molecular Structure of Thioacetamide", The Journal of the American Chemical Society, Vol. 106, 1984, pp. 1571-1576.
J.H. Yates, W.C. Ermler, and N.W. Winter, "The Radiative Properties of Ar₂^*", Tech. report UCID-20224, Lawrence Livermore National Laboratory, October 1984.
John H. Yates, and Kenneth D. Jordan, "Molecular Investigations of the Geometries and Energies for the Isomers of Methyl Substituted Hydroxylamines", in preparation. (published?)
G.A. Jeffrey, J.R. Ruble, R.G. Nanni, A.M. Turano, and J.H. Yates, "Neutron Diffraction at 15K and ab initio Molecular Orbital Studies of the Molecular Structure of Carbonohydrazice (Carbohydrazide)", in preparation. (published?)
G.A. Jeffrey, J.R. Ruble, L.M. Wingert, J.H. Yates, and R.K. McMullan, "C-D...O Hydrogen Bonding in the Crystal Structure of Deuteronitromethane", in preparation. (published?)

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Article. P. A. Christiansen, K. S. Pltzer, Y. S. Lee, J. H. Yates, W. C. Ermler, and ". W . Winter, Lawrence Berkeley Laboratory Report LBL-13035, J. Chem, ...
Article. G. A. Jeffrey, J. R. Ruble, L. M. Wingert, J. H. Yates, and R. K. McMullan, J. Am. Chem. Soc. 107, 6227 (1985).
Article. G. A. JEFFREY AND J. H. YATES, Carbohydr. Res., 96 (1981) 205-213.
Stereographic representation of the Cremer-Pople ring-puckering parameters for pyranoid rings GA Jeffrey, JH Yates - Carbohydrate Research, 1979 - Elsevier Cited by 77 - Related articles.
π-Bond anisotropy and CD... O hydrogen bonding in the crystal structure of deuterionitromethane GA Jeffrey, JR Ruble, LM Wingert, JH Yates, … - Journal of the American …, 1985 - cat.inist.fr ... π-Bond anisotropy and CD...O hydrogen bonding in the crystal structure of deuterionitromethane Auteur(s) / Author(s). JEFFREY GA ; RUBLE JR ; WINGERT LM ; YATES JH ; MCMULLAN RK ;
.pi.-Bond anisotropy in the molecular structure of thioacetamide, G. A. Jeffrey, J. R. Ruble, J. H. Yates J. Am. Chem. Soc., 1984, 106 (6), pp 1571–1576.
Improved ab initio effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers … , KS Pitzer, YS Lee, JH Yates, WC Ermler, NW … - The Journal of …, 1981 - link.aip.org Effective core potentials for the Ar, Kr, and Xe atoms derived from numerical Hartree–Fock and Dirac–Hartree–Fock wave functions are applied in SCF and CI calculations of homonuclear diatomic potential energy curves. Detailed comparisons are made with the all‐electron ...
Ab initio potential energy curves for the low‐lying electronic states of the argon excimer JH Yates, WC Ermler, NW Winter, PA … - The Journal of …, 1983 - link.aip.org Configuration interaction calculations are reported for the potential energy curves of the argon excimer that arise due to excitation to the 4s and 4p Rydberg molecular orbitals. Effective core potentials were employed to replace the core electrons of the Ar atoms thereby reducing ...
Radiative properties of Ar/sub 2 JH Yates, WC Ermler, NW Winter - 1984 - osti.gov ... Subject, 640302 -- Atomic, Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory; ;ARGON-- METASTABLE STATES; ENERGY-LEVEL TRANSITIONS;EXCIMER LASERS;EXCITED STATES;LS COUPLING;LIFETIME;THEORETICAL DATA. ...
Yates, JH; Ermler, WC; Winter, NWJ Chem. Phys. 1981, 75, 5410.
JH Yates, WC Ermler, NW Winter, PA Christiansen, YS Lee, and KS Pitzer, “Ab initio potential energy curves for the low-lying electronic states of the argon excimer,” J. Chem. Phys. 79, 6145 (1983).