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Publications in the Field of Theoretical Chemistry


    Buenker, R. J., Phillips, R.A. (1985). Implementation of the Table CI Method: Matrix Elements between Configurations with the same Number of Open-Shells. J. Mol. Struct. Theochem., 123, 291.

    Bunker, P. R., Phillips, R.A. and Buenker, R.J. (1984). An Ab Initio Study of the Rotation-Vibration Energy Levels of GeH2 in the X1A1 State. Chemical Physics Letters, 110, 351.

    Bunker, P. R., Phillips, R.A., Buenker, R.J., Beardsworth, R., Jensen, P. and Kraemer, W.P. (1985). An Ab Initio Study of the Rotation-Vibration Energy Levels of GeH2 in the A3B1 State. Chemical Physics Letters, 119, 60.

    Chandler, G. S., Phillips, R.A. (1980). Spin Density in the CoCl42- Ion. Chemical Physics Letters, 75, 363.

    Chandler, G. S., Figgis, B.N., Phillips, R.A., Reynolds, P.A. and Mason, R. (1982a). Spin and Charge Density in [Ni(NH3)4(NO2)2] and the Chemical Bonding. Journal de Physique, Colloque C7, 43, 323.

    Chandler, G. S., Figgis, B.N., Phillips, R.A., Reynolds, P.A., Mason, R. and Williams, G.A. (1982b). Spin Density and Bonding in the CoCl42- Ion in Cs3CoCl5 III. The Comparison of Theory and Experiment. Proceedings of the Royal Society London, A384, 31.

    Chandler, G. S., Phillips, R.A. (1986). An SCF Study of Spin Density in the CoCl42- Ion. Journal of the Chemical Society, Faraday Trans., 82, 573.

    Chandler, G. S., Phillips, R.A. (1987). An SCF Study of Spin Density in the CrF63- Ion. Journal of the Chemical Society, Faraday Trans. 2, 83, 805.

    Chandler, G. S., Deeth, R.J., Figgis, B.N. and Phillips, R.A. (1990). Theoretical versus Experimental Charge and Spin-density Distributions in trans-[Ni(NH3)4(NO2)2],. J. Chem. Soc., Dalton Trans., 1417.

    Larkins, F. P., Phillips, R.A. (1987, ). X-ray Emission Processes for Molecules: an ab initio study for the N20 Molecule. Paper presented at the X-87 Conference, Hobart, Australia.

    Larkins, F. P., Phillips, R.A. (1988). An ab initio Study of the Chlorine X-Ray Emission Spectra of the CH3Cl Molecule. J. Chem. Phys., 88, 5323.

    Mason, R., Smith, A.R.P., Varghese, J.N., Chandler, G.S., Figgis, B.N., Williams, G.A. and Phillips, R.A. (1981). Eigenfunctions of Open-Shell Molecules: Experimental Spin Densities in CrF63- and CoCl42-. Journal of the American Chemical Society, 103, 1300.

    Phillips, R. A., Buenker, R.J.,Bruna, P.J. and Peyerimhoff, S.D. (1984). Approaching the Full CI Limit with MRD CI Calculations: The X1A1 State of Water with a Double-Zeta Basis. Chemical Physics, 84, 11.

    Phillips, R. A., Larkins, F.P. (1986). X-ray Emission Spectra of some Carbon-containing Molecules. Aust. J. Phys., 39, 717.

    Phillips, R. A., Buenker, R.J. (1987). Factors Involved in the Accurate Calculation of Oscillator Strengths: The A 1A1 Transition of H20. Chemical Physics Letters, 137, 157.

    Phillips, R. A., Larkins, F.P. (1988). An ab initio Treatment of the X-Ray Emission Spectra of the HCl Molecule. J. Phys. B: At. Mol. Opt. Phys., 21, 277.


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