CTCP
Centre for Theoretical Chemistry and Physics
at Massey University (Albany Campus), New Zealand





Centre for Theoretical Chemistry and Physics
Quantum Chemistry and Physics Group (P. Schwerdtfeger)

Publications 1995 - 1999

50. D.Schröder, J.Hrusak, R.H.Hertwig, W.Koch, P. Schwerdtfeger, H.Schwarz, "Experimental and Theoretical Studies in Gold(I) Complexes Au-(L)+ (L=H2O, CO, NH3, C2H4, C3H6, C4H6, C6H6, C6F6)", Organometallics. 14, 312-316 (1995).

51. P.Schwerdtfeger, T.Fischer, M.Dolg, G.Igel-Mann, A.Nicklass, H.Stoll, A.Haaland, "The Accuracy of the Pseudopotential Approximation. I. An Analysis of the Spectroscopic Constants for the Electronic Ground States of InCl and InCl3," J. Chem. Phys. 102, 2050-2062 (1995).

52. J.Hrusak, R.H.Hertwig, D.Schröder, P. Schwerdtfeger, W.Koch, H.Schwarz, "Relativistic Effects in Cationic Gold(I)-Ligand Complexes: A Comparative Study of Ab Initio Pseudopotential and Density Functional Methods", Organometallics. 14, 1284-1291 (1995).

53. A.J. Nielson, P.D.W. Boyd, G.R. Clark, P.A. Hunt, M.B. Hursthouse, J.B. Metson, C.E.F. Rickard, P.Schwerdtfeger, "High-valent diphenylacetylene complexes of tungsten," J. Chem. Soc., Dalton Trans. 1153-1161 (1995).

54. A.J.Nielson, P.D.W.Boyd, G.R.Clark, P.A.Hunt, J.B.Metson, C.E.F.Rickard, P.Schwerdtfeger, "A d0 to d2 Transformation of Tungsten, Promoted by Formation of an Organoimido Ligand and Involving Disruption of the π -Perpendicular Bonding Component Co-ordinated Diphenylacetylene," Polyhedron 1255-1257 (1995).

55. L.J.Baker, G.A.Bowmaker, R.Bott, P.C.Healy, B.W.Skelton, P. Schwerdtfeger, A.H.White, "Structural, Far-IR and 31P NMR Studies of Two-Coordinate Complexes of Tris(2,4,6-trimethoxyphenyl)phospine with Gold(I) Halides." J. Chem. Soc., Dalton Trans. 1341-1347 (1995).

56. M.Seth, M.Dolg, P.Fulde, P.Schwerdtfeger, "Lanthanide and Actinide Contractions: Relativistic and Shell Structure Effects.", J. Am. Chem. Soc. 117, 6597-6598 (1995).

57. P.Schwerdtfeger, J.S.McFeaters, M.J.Liddell, J.Hrusak, H.Schwarz, "Spectroscopic Properties for the Ground States of AuF, AuF+, AuF2 and Au2F2. A Pseudopotential Scalar Relativistic Møller-Plesset and Coupled Cluster Study.", J. Chem. Phys. 103, 245-252 (1995).

58. S.H.R.Brienne, P.D.W.Boyd, P.Schwerdtfeger, G.A.Bowmaker, R.P.Cooney, "Theoretical and Spectroscopic Studies of Bridged Diquaternary 2,2'-dipyridinium Compounds", J. Mol. Struct. 356, 81-94 (1995).

59. P.Schwerdtfeger, "Spectroscopic Properties for the Ground State of AuCl. A Scalar Relativistic Coupled Cluster Study", Mol. Phys. 86, 359-368 (1995).

60. M.Seth, T. H. Fischer, P.Schwerdtfeger, "Relativistic Pseudopotential Calculations of the Ground State Spectroscopic Properties of HBr", Faraday Trans. 92, 167-174 (1996).

61. P.Schwerdtfeger, "Second-Order Jahn-Teller Distortions in Group 15 Fluorides EF3 (E=Cl, Br, I and At). Large Relativistic Bond Angle Changes in AtF3.", J. Phys. Chem. 100, 2968-2973 (1996).

62. M.Seth, P.Schwerdtfeger, M.Dolg, K.Faegri, B.A.Hess, U.Kaldor, "Large Relativistic Effects in Molecular Properties of the Hydride of Superheavy Element 111", Chem. Phys. Lett. 250, 461-465 (1996).

63. P.Hunt, P.Schwerdtfeger, "Are the Compounds InH3 and TlH3 Stable Gas-Phase or Solid State Species?", Inorg. Chem. 35, 2085-2088 (1996).

64. L.Antes, S.Dapprich, G.Frenking, P.Schwerdtfeger, " The Stability of Group 11 ClMCO complexes (M=Cu, Ag, Au)", Inorg. Chem. 35, 2089-2096 (1996); Corrigendum 36, 128 (1997).

65. R.C.Cambie, P.A.Craw, D.K.Murray, P.S.Rutledge, P.Schwerdtfeger, M.Seth, P.D.Woodgate, "Dimers of Podocarpic Acid Derivatives", Aust. J. Chem. 49, 167-170 (1996).

66. T.Leininger, A.Nicklass, H.Stoll, M.Dolg, P.Schwerdtfeger, "The Accuracy of the Pseudopotential Approximation. II. A Comparison of Various Core Sizes for In Pseudopotentials in Calculations for Spectroscopic Constants of InH, InF, InCl." J. Chem. Phys. 105, 1052-1059 (1996).

67. R.H.Hertwig, W.Koch, D.Schröder, H.Schwarz, J.Hrusak, P.Schwerdtfeger, "A Comparative Computational Study of Cationic Coinage Metal-Ethylene Complexes C2H4M+ (M=Cu, Ag, and Au)", J. Phys. Chem. 100, 12253-12260 (1996).

68. M.Seth, P.Schwerdtfeger, M.Dolg, "The Chemistry of the Superheavy Elements I. Pseudopotentials for 111 and 112 and Relativistic Coupled Cluster Calculations for (112)H+, (112)F2 and (112)F4.", J. Chem. Phys., 106, 3623-3632 (1997).

69. A.J. Nielson, P.A. Hunt, C.E.F. Rickard, P.Schwerdtfeger, "d2-Complexes of Tungsten Containing p-Tolunitrile as a Four- or Two-Electron Donor and Oxidative Addition Giving the Two-Electron Donor Acylimido Ligand NCOPhMe-p.", Dalton Trans. 97, 3311-3317 (1997).

70. K.Hübler, U.Hübler, W.R.Roper, P.Schwerdtfeger, L.J.Wright, “The Nature of the Metal-Silicon Bond in M(SiR 3)H3(PPh3)3 (M=Ru,Os) and the Crystal Structure of Os[Si(N-Pyrrolyl)3]H3(PPh3)3”, Chem. Eur. J. 3, 1608-1616 (1997).

71. K.Hübler, P.A.Hunt, S.M.Maddock, C.E.F.Rickard, W.R.Roper, D.M.Salter, P.Schwerdtfeger, L.J.Wright, “Examination of metal-silicon bonding through structural and theoretical studies of an isostructural set of five coordinate silyl complexes, Os(SiR3)Cl(CO)(PPh3)2 (R=F, Cl, OH, Me)”, Organomet. 16, 5076-5083 (1997).

72. P.Hunt, T.Fischer, P.Schwerdtfeger, "Trends in Inversion Barriers of Group 15 Compounds. III. Are Fluorinated Pyridone Derivatives Planar or Nonplanar?", J. Org. Chem. 62, 8063-8070 (1997).

73. V.Schulze, M.Brönstrup, V.P.W.Böhm, P.Schwerdtfeger, M.Schimeczek, R.W.Hoffmann, “Iodalkyl-Iodat-Komplexe als Beobachtbare Zwischenstufen in der Iod-Magnesium-Austauschreaktion”, Angew. Chem. Int. Ed. Engl. 37, 824-826 (1998); Angew. Chem. 110, 869-871 (1998).

74. M.Pernpointner, M.Seth, P.Schwerdtfeger, “A Point-Charge Model for the Nuclear Quadrupole Moment. Accurate Coupled-Cluster, Dirac-Fock, Douglas-Kroll and Nonrelativistic Hartree-Fock Calculations for the Cu and F Electric Field Gradients in CuF, “J. Chem. Phys. 108, 6722-6738 (1998).

75. M.Pernpointner, P.Schwerdtfeger, B.A.Hess, “The Nuclear Quadrupole Moment of 133Cs. Accurate relativistic coupled cluster calculations for CsF within the PCNQM model,” J. Chem. Phys. 108, 6739-6747 (1998).

76. P.Schwerdtfeger, A.E.Bruce, M.R.M.Bruce, “Theoretical Studies on the Photochemistry of the cis to trans Conversion in Dinuclear Goldhalide Bis(diphenylphosphino)ethylene Complexes.” J. Am. Chem. Soc. 120, 6587-6597 (1998).

77. M.Seth, F.Cooke, M.Pelissier, J-L.Heully, P. Schwerdtfeger, “The Chemistry of the Superheavy Elements II. The Stability of High Oxidation States in Group 11 Elements. Relativistic Coupled Cluster Calculations for the Fluorides of Cu, Ag, Au and Element 111, “J. Chem. Phys. 109, 3935-3943 (1998).

78. M.Seth, K.Faegri, P.Schwerdtfeger, “The Stability of the Oxidation State +4 in Group 14 Compounds from C to Element 114”, Angew. Chem. Int. Ed. Engl. 37, 2493-2496 (1998); Angew. Chem. 110, 2669-2672 (1998).

79. M.Pernpointner, P.Schwerdtfeger, “Accurate Nuclear Quadrupole Moments of the Gallium Isotopes 69Ga and 71Ga within the PCNQM model”, Chem. Phys. Lett. 295, 347-353 (1998).

80. P.Schwerdtfeger, M.Seth, “Relativistic Effects of the Superheavy Elements”, Encyclopedia of Computational Chemistry, P. von R.Schleyer, P.R.Schreiner, N.L.Allinger, T.Clark, J.Gasteiger, P.A.Kollman, H.F.Schaefer III (Eds.), Vol.4, Wiley, New York, 1998; pgs.2480-2499. (invited review article)

81. K.Hübler, P.Schwerdtfeger, “Theoretical Studies of NMR Chemical Shifts and Vibrational Frequencies in λ3-Phosphaalkynes P≡C-R”, Inorg. Chem. 38, 157-164 (1999).

82. S.Ulvenlund, J.Rosdahl, A.Fischer, P.Schwerdtfeger, L.Kloo, “Hard Acid and Soft Base Stabilisation of Di- and Trimercury Cations in Benzene Solution. A Spectroscopic, X-ray Scattering and Quantum Chemical Study”, Europ. J. Inorg. Chem., 633-642 (1999).

83. R.Wesendrup, J.K.Laerdahl, P.Schwerdtfeger, “Relativistic Effects in Gold Chemistry. VI. Coupled Cluster Calculations for the Isoelectronic Series AuPt-, Au2 and AuHg+,” J. Chem. Phys. 110, 9457-9462 (1999).

84. P.Schwerdtfeger, P.Hunt, “Symmetry-Broken Inversion Structures for Group 15 EX3 Halides”, in Adv. Mol. Struct. Res., Vol.5, eds.M.Hargittai, I.Hargittai, JAI Press Inc., Stanford, U.S.A.; pp. 223-262 (1999).

85. M.Seth, M.Pernpointner, G.A.Bowmaker, P.Schwerdtfeger, “Vibrational-Rotational Dependency of Molecular Properties. Electric Field Gradients for HCl, LiCl, NaCl and KCl.”, Mol. Phys. 96, 1767-1780 (1999).

86. P.Schwerdtfeger, M.Pernpointner, J.K.Laerdahl, “The accuracy of current density functionals for the calculation of electric field gradients. A comparison with ab initio methods for HCl and CuCl”, J. Chem. Phys. 111, 3357-3364 (1999).

87. M.Seth, P.Schwerdtfeger, K.Faegri, “The Chemistry of the Superheavy Elements III. Theoretical Studies on Element 113 Compounds.”, J. Chem. Phys. 111, 6422-6433 (1999).

88. I.Lim, M.Pernpointner, M.Seth, J.K.Laerdahl, P.Schwerdtfeger, P.Neogrady, M.Urban, “Accurate Relativistic Coupled Cluster Static Dipole Polarizabilities of the Alkali Metals from Li to Element 119”, Phys. Rev. A 60, 2822-2828 (1999).

89. R.Wesendrup, M.Pernpointner, P.Schwerdtfeger. “A Coulomb Stable Triply Charged Diatomic: HeY3+, Phys. Rev. A 60, R3347-R3349 (1999).

90. J.K.Laerdahl, P.Schwerdtfeger, “Fully relativistic ab initio calculations of the energies of chiral molecules including parity violation weak interactions,” Phys. Rev. A 60, 4439 -4453 (1999).


Other Publications:
N.Arulsamy, D.S.Bohle, B.Hansert, P.Sand, P.Schwerdtfeger, “ Synthesis and Thermochemistry of Stable Peroxides and Nitrite Pseudochalcogenide Salts“, EDM Proceedings, Chantilly, Virginia (1997).

B.Fricke, V.Pershina, P.Schwerdtfeger, ”Relativistic Dirac-Fock and Dirac-Slater Calculations of the Electronic Structure of the Heaviest Elements”, GSI Report, Darmstadt, November (1998).


Maintained by Peter Schwerdtfeger | Last updated: January, 2015 | Copyright 2014 | Massey University