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





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

Publications 1982 - 1994

1. P. Schwerdtfeger, H. Stoll, H. Preuss, "A study of potential curve crossing in X-Ar complexes (X=Mg, Ca, Sr, Ba)", J. Phys. B 15, 1061-1072 (1982); Corrigendum 15, 3111 (1982).

2. P. Fuentealba, H. Stoll, L. v. Szentpaly, P. Schwerdtfeger, H. Preuss, "On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock results", J. Phys. B 16, L323-L328 (1983).

3. A. Savin, P. Schwerdtfeger, H. Preuss, H. Silberbach, H. Stoll, "Relativistic Effects on the Contribution of the Local-Spin-Density Correlation Energy to Ionization Potentials", Chem. Phys. Lett. 98, 226-228 (1983).

4. H.Stoll, L.v.Szentpaly, P. Fuentealba, J. Flad, M. Dolg, F. X. Fraschio, P. Schwerdtfeger, G. Igel, H. Preuss, "Pseudopotential calculations including core-valence correlation: alkali and nobel-metal compounds", Int. J. Quant. Chem. 26, 725-727 (1984).

5. H.Stoll, P.Fuentealba, P. Schwerdtfeger, J. Flad, L. v. Szentpaly, H. Preuss, "Cu and Ag as one-valence-electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH and AgH", J. Chem. Phys. 81, 2732-2736 (1984).

6. H. Silberbach, P. Schwerdtfeger, H. Stoll, H. Preuss, "Ground and excited states of Rb2+ and Cs2+ by means of quasi-relativistic pseudopotentials including core polarisation", J. Phys. B 19, 501-510 (1986).

7. P. Schwerdtfeger, L. v. Szentpaly, K. Vogel, H. Silberbach, H. Stoll, H. Preuss, "Relativistic and correlation effects in pseudopotential calculations for Br, I, HBr, HI, Br2 and I2", J. Chem. Phys. 84, 1606-1612 (1986).

8. P. Schwerdtfeger, "Relativistic effects in molecules: Pseudopotential calculations for TlH+, TlH and TlH3", Phys. Scr. 36, 453-459 (1987). (invited paper, special issue on relativistic effects)

9. P. Schwerdtfeger, L. v. Szentpaly, H. Stoll, H. Preuss, "Relativistic pseudopotential calculations for HBr+, HBr, HBr-, HI+, HI, HI-", J. Chem. Phys. 87, 510-513 (1987).

10. P. Schwerdtfeger, H. Silberbach, "Multicenter integrals over long-range operators using Cartesian Gaussian functions", Phys. Rev. A 37, 2834-2842 (1988). Corrigendum 42, 665 (1990).

11. P. Schwerdtfeger, P. D. W. Boyd, G. A. Bowmaker, H. G. Mack, H. Oberhammer, "Theoretical studies on the stability of α-Tl-C bonds in aliphatic organothallium compounds", J. Am. Chem. Soc. 111, 15-23 (1989).

12. P. Schwerdtfeger, H. Silberbach, B. Miehlich, "Relativistic effects in molecules: Pseudopotential calculations for PbH+, PbH, PbH2 and PbH4", J. Chem. Phys. 90, 762-767 (1989).

13. G. A. Bowmaker, P. Schwerdtfeger, L. v. Szentpaly, "Pseudopotential and multiple scattering Xα calculations of nuclear quadrupole coupling constants and other properties of diatomic halogen molecules and their monoanions and monocations", J. Mol. Struct. (Theochem) 184, 87-101 (1989).

14. P. Schwerdtfeger, M. Dolg, W. H. E. Schwarz, G. A. Bowmaker, P. D. W. Boyd, "Relativistic effects in gold chemistry. I. Diatomic gold compounds.", J. Chem. Phys. 91, 1762-1774 (1989).

15. P. Schwerdtfeger,"Relativistic effects in gold chemistry. II. The stability of complex halides of Au(III)", J. Am. Chem. Soc. 111, 7261-7262 (1989).

16. T. Szyperski, P. Schwerdtfeger, " On the stability of trioxo (η5-cyclopentadienyl) group(7) compounds. An ab-initio SCF study", Angew. Chem. Int. Ed. Engl. 28, 1228-1231 (1989). Angew. Chem. 101, 1271-1234 (1989).

17. P. Schwerdtfeger, G. A. Bowmaker, P. D. W.Boyd, D. C. Ware, P. J. Brothers, A. J. Nielsen, "Scaled Hartree-Fock force field calculations for organo-thallium compounds: a normal mode analysis for TlCH3, Tl(CH3)2+, Tl(CH3)3,Tl(CH3)2+ Tl(CH3)4-", Organometallics 9, 504-508 (1990).

18. G. A. Bowmaker, P. Schwerdtfeger, "Ab-initio calculations of the electronic structure and properties of the diatomic zinc monohalides ZnX (X=F,Cl,Br,I)", J. Mol. Struct. 205, 295-300 (1990).

19. P. Schwerdtfeger, "On the Anomaly of the Metal-Carbon Bond-Strength in (CH3)2M compounds of the heavy elements M=Au-, Hg, Tl+ and Pb2+. Relativistic effects in metal-ligand force constants", J. Am. Chem. Soc. 112, 2818-2820 (1990).

20. P. Schwerdtfeger, L. P. Aldridge, P. D. W. Boyd, G. A. Bowmaker, "Theoretical studies on CuF+ , CuF, CuF-, CuF2 and CuF2- ", Struct. Chem. 1, 405-415 (1990).

21. D. S. Bohle, C. E. F. Rickard, W. R. Roper, P. Schwerdtfeger, "Thioxophane (H-P=S) and Selenoxophane (H-P=Se) Complexes of Os(0): Synthesis, Structure, Reactivity and Theoretical Studies of Os(η2-PR=E)(CO)2(PPh3)2 (E=S, R=H,Me; E=Se, R=H)", Organometallics 9, 2068-2080 (1990).

22. L. v. Szentpaly, P. Schwerdtfeger, " Which double-octet ABC molecules are bent? CI calculations on CaF2, and a softness criterion to predict bending", Chem. Phys. Lett. 170, 555-560 (1990).

23. P. Schwerdtfeger, P. D. W. Boyd, A.K.Burrell, M.J.Taylor, "Relativistic effects in gold chemistry. III. Gold(I) Complexes", Inorg. Chem. 29, 3593-3607 (1990).

24. W. H. E. Schwarz, P. Schwerdtfeger, J. G. Snijders, E. J. Baerends, "Relativistic atomic orbital contractions and expansions: magnitudes and explanations", J. Phys. B. 23, 3225-3240 (1990).

26. P. Schwerdtfeger, M. Dolg, "Anomalous high gold-metal bond stabilities: Relativistic Configuration Interaction Calculations for AuLa and AuLu", Phys. Rev. A. 43, R1644-R1646 (1991).

27. P. Schwerdtfeger, "Metal-Metal Bonds in TlI-TlI-Compounds: Fact or Fiction?", Inorg. Chem. 30, 1660-1663 (1991).

28. P. Schwerdtfeger, "Relativistic and Electron Correlation Contributions in Atomic and Molecular Properties. Benchmark Calculations on Au and Au2", Chem Phys. Lett. 183, 457-463 (1991).

29. M. Dolg, W. Küchle, H. Stoll, H. Preuss, P. Schwerdtfeger, "Ab Initio Pseudopotentials from Hg through At. II. Molecular Calculations on the Hydrides of Hg through At and the Fluorides of Rn", Mol. Phys. 74, 1265-1286 (1991).

30. P. Schwerdtfeger, P. D. W. Boyd, "The Role of Phosphine Ligands in Gold Cluster Chemistry. Relativistic SCF calculations on Au2 and Au2(PH3)2.", Inorg. Chem. 31, 327-329 (1992).

31. P. Schwerdtfeger, L. J. Laakkonen, P.Pyykkö, "Trends in Inversion Barriers of Group 15 Compounds. I. Group 15 Hydrides", J. Chem. Phys. 96, 6807-6819 (1992).

32. A. J. Nielson, P. D. W. Boyd, G.R.Clark, T.A.Hunt, J.B.Metson, C.E.F.Rickard, P.Schwerdtfeger, "Stabilisation of Tungsten High Oxidation States by Alkyne Ligands", Polyhedron 11, 1419-1421 (1992)

33. P. Schwerdtfeger, P. D. W. Boyd, S. Brienne, A. K. Burrell, "Relativistic effects in gold chemistry. IV. Au(III) and Au(V) compounds", Inorg. Chem. 31, 3411-3422 (1992).

34. P. Schwerdtfeger, G. A. Heath, M.Dolg, M.A.Bennett, "Low Valencies and Periodic Trends in Heavy Element Chemistry. A Theoretical Study of Relativistic and Correlation Effects in Group 13 and Period 6 Hydrides and Fluorides." J. Am. Chem. Soc. 114, 7518-7527 (1992).

35. P. Schwerdtfeger, "Comment on: Electronic states, ionization potentials, and bond energies of TlHn, InHn, TlHn+, and InHn+ (n=1-3)", by K.Balasubramanian, J. Chem. Phys. 97, 3877 (1992). 36. J. S. McFeaters, R. L. Stephens and P. Schwerdtfeger, "Kinetic Modeling of Titanium Carbide Synthesis in Thermal Plasma Reactors", In: K. Upadhya (ed), Plasma Synthesis and Processing of Materials, TMS, Warrendale PA (1993); p.191-213.

37. U. Häussermann, M. Dolg, H. Stoll, H. Preuss, P. Schwerdtfeger, R. M. Pitzer, "Accuracy of energy-adjusted quasirelativistic ab-initio pseudopotentials: all-electron and pseudopotential benchmark calculations for Hg, HgH and their cations", Mol. Phys. 78, 1211-1224 (1993).

38. P. Schwerdtfeger, J. Ischtwan, "Theoretical Investigations on Thallium Halides: Relativistic and Electron Correlation Effects in TlX and TlX3 Compounds (X=F, Cl, Br, and I)", J. Comput. Chem. 14, 913-921 (1993).

39. P. Schwerdtfeger, P. D. W. Boyd, S. Brienne, J. S. McFeaters, M. Dolg, M. S. Liao, W. H. E. Schwarz, "The Mercury - Mercury Bond in Inorganic and Organometallic Compounds. A Theoretical Study", Inorg. Chim. Acta 213, 233-246 (1993). (invited paper, special issue on cluster chemistry)

40. S. H. R. Brienne, P. D. W. Boyd, P. Schwerdtfeger, G. A. Bowmaker, R. P. Cooney, "Intensity Enhancements in the IR Spectra of Organic Radical Ions. A Theoretical Study", Faraday Trans. 89, 3015-3020 (1993).

41. L. v. Szentpaly, P. Schwerdtfeger, "Why are Arene Imines more Mutagenic than Arene Oxides", in "Recent Advances in Chemistry and Molecular Biology of Cancer Research", Eds. Q.Dai, A.M.Armour, Q.Zheng, Springer Press , New York (1993); p.219-223.

42. P. Schwerdtfeger, J. Li, P. Pyykkö, "The Polarisability of Hg and the Ground-State Interaction Potential of Hg2", Theoret. Chim. Acta. 87, 313-320 (1994).

43. P. Schwerdtfeger, J. S. McFeaters, R. L. Stephens, M. J. Liddell, M. Dolg, B. A. Hess "Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modelling techniques", Chem. Phys. Lett. 218, 362-366 (1994).

44. P. Schwerdtfeger, G. A. Bowmaker, "Relativistic effects in gold chemistry. V. Group 11 Dipole-Polarizabilities and Weak Bonding in Monocarbonyl Compounds", J. Chem. Phys. 100, 4487-4497 (1994).

45. P. Schwerdtfeger, J. Ischtwan, "The Convergence of the Møller-Plesset Series in Molecular Properties of Group 13 compounds. Comparison between HF, MP and QCI Calculations of MH and MF (M= B, Al, Ga, In, Tl)", J. Molec. Stuct. (THEOCHEM) 306, 9-19 (1994).

46. J. S. McFeaters, R. L. Stephens, P. Schwerdtfeger and M. Liddell, "Numerical Modeling of Titanium Carbide Synthesis in Thermal Plasma Reactors," Plasma Chem. Plasma Process. 14, 333-360 (1994).

47. P. Schwerdtfeger, P. D. W. Boyd, T. Fischer, P. Hunt and M. Liddell, "Trends in Inversion Barriers of Group 15 Compounds. II. Ab-Initio and Density Functional Calculations on Group 15 Fluorides," J. Am. Chem. Soc. 116, 9620-9633 (1994).

48. E. Eliav, U. Kaldor, P. Schwerdtfeger, B. Hess, Y. Ishikawa, "The Ground State Electron Configuration of Element 111," Phys. Rev. Lett. 73, 3203-3206 (1994).

49. J. Ischtwan, P. Schwerdtfeger, S. D. Peyerimhoff, M. Collins, T. Helgaker, P. Jörgensen, H. J. A. Jensen, "A Permutation Symmetry-Invariant Reaction-Path Potential for the Reactions of 3NH with H2
", Theor. Chim. Acta 89, 157-168 (1994).

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