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

Publications 2000 - 2004

91. M. Pernpointner, P. Schwerdtfeger, B.A. Heß, “Accurate electric field gradients for the coinage metal chlorides using the PCNQM method.”, Int. J. Quantum Chem. 76, 371 -384 (2000). (invited article for the Ruedenberg issue).
92. P. Schwerdtfeger, H. Schmidbaur, “The distorted structure of [Au(GeCl3)3]2- “, Z. Anorg. Allg. Chem.626, 374-380 (2000). (invited article for R. Ahlrich’s 60th birthday)
93. I. S. Lim, J. K. Laerdahl, P. Schwerdtfeger, “The static electric dipole polarizability of Rb+”, J. Phys. B: At. Mol. Phys. 33, L91–L96 (2000).
94. M. Pernpointner, P. Schwerdtfeger, “Extension of the PCNQM Model for the Calculation of Electric Field Gradient Tensors in Asymmetric Molecules. The Carbon Electric Field Gradient in CH3CHFCl.”, Chem. Phys. Lett. 316, 141–145 (2000).
95. V. Kellö, P. Pyykkö, A.J.Sadlej, P.Schwerdtfeger, J.Thyssen, “The nuclear quadrupole moment of 91Zr from molecular data for ZrO and ZrS.”, Chem. Phys. Lett. 318, 222–231 (2000).
96. R. Wesendrup, P. Schwerdtfeger, “Extremely strong s2-s2 closed shell interactions”, Angew. Chem. Int. Ed. Engl. 39, 907–910 (2000); Angew. Chem. 112, 938–942 (2000).
97. M. Seth, P. Schwerdtfeger, “A Comparison of Relativistic and Electron Correlation Effects for (111)F, (111)H and (111)Li”, Chem. Phys. Lett. 318, 314–318 (2000).
98. A. J. Nielson, C. E. F. Rickard, P. Schwerdtfeger, J.M.Waters, “Monophenoxide Complexes of Titanium (IV)”, Dalton Trans. 529–537 (2000).
99. J. K. Laerdahl, P. Schwerdtfeger, H. M. Quiney, “Theoretical analysis of parity-violating energy differences between the enantiomers of chiral molecules”, Phys. Rev. Lett. 84, 3811–3814 (2000).
100. R. Wesendrup, T. Hunt, P. Schwerdtfeger, “Relativistic Coupled Cluster Calculations for Neutral and Singly Charged Au3-Clusters”, J. Chem. Phys. 112, 9356-9362 (2000).
101. R. Wesendrup, L. Kloo, P. Schwerdtfeger, “Ab-Initio Spectroscopic Properties for HgTl+,” Int. J. Mass. Spectr. 201, 17-21 (2000). (invited article)
102. J. K. Laerdahl, R. Wesendrup, P. Schwerdtfeger, “D- or L-Alanine, that’s the question”, Chem. Phys. Chem. 1, 60-62 (2000). (invited article)
103. J. Thyssen, J. K. Laerdahl, P. Schwerdtfeger, “A Fully Relativistic Coupled Cluster Treatment for Parity-Violating Energy Differences in molecules”, Phys. Rev. Lett. 85, 3105–3108 (2000).
104. P. Schwerdtfeger, J. R. Brown and J. K. Laerdahl, H. Stoll, “The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH.“, J. Chem. Phys. 113, 7110-7118 (2000).
105. A. Lahamer, S. M. Mahurin, R. N. Compton, D. House, J. K. Laerdahl, M. Lein, P. Schwerdtfeger, “Search for a Parity-violating Energy Difference Between Enantiomers of a Chiral Iron Complex”, Phys. Rev. Lett. 85, 4470-4473 (2000).
106. D. Schröder, R. Brown, P. Schwerdtfeger, H. Schwarz, “Kinetics of radiative thermolecular associations in the low pressure regime: Reactions of bare Au+ with benzene”, Int. J. Mass. Spectr. 203, 155-163 (2000).
107. J. Thyssen, P. Schwerdtfeger, M. Bender, W. Nazarewicz, P. B. Semmes, “The Hexadecapole moment of 127I and the Hexadecapole coupling in Li127I”, Phys. Rev. A 63, 022505-1-11 (2001).
108. M. Pernpointner, P. Schwerdtfeger, ”Spin-Orbit Effects in Electric Field Gradients of Alkali Metal Atoms”, J. Phys. B 34, 659-670 (2001).
109. Xue-Bin Wang, Lai-Sheng Wang, R. Brown, P. Schwerdtfeger, D. Schröder, H. Schwarz, “A New Assignment of the Low-lying Electronic States of CuX2 (X = Cl, Br): A Combined Photoelectron Spectroscopy and ab initio Study”, J. Chem. Phys. 114, 7388-7395 (2001).
110. R. Wesendrup, P. Schwerdtfeger, “Structure and Electron Affinity of Platinum Fluorides”, Inorg. Chem. 40, 3351-3354 (2001).
111. T. Söhnel, R. Brown, L. Kloo, P. Schwerdtfeger, “The Stability of Gold Iodides in the Gas Phase and the Solid State”, Chem. Eur. J. 7, 3167-3173 (2001).
112. G. Martínez-Pinedo, E. Caurier, K. Langanke, W. Nazarewicz, T. Söhnel, P. Schwerdtfeger, “The nuclear quadrupole moment of 57Fe from microscopic atomic and nuclear calculations”, Phys. Rev. Lett. 87, 062701/1-4 (2001).
113. J. Rissler, H. Bässler, F. Gebhard, and P. Schwerdtfeger, “Excited states of Ladder-type Poly-p-phenylene oligomers”, Phys. Rev. B 64, 045122-1-045122-11 (2001).
114. M. Dolg, H. Stoll, M. Seth, P. Schwerdtfeger, “On the performance of energy-consistent spin-orbit pseudopotentials: (111)H revisited.”, Chem. Phys. Lett. 345, 490-496 (2001).
115. P. Schwerdtfeger, T. Söhnel, M. Pernpointner, J. K. Laerdahl, F. E. Wagner, “The accuracy of current density functionals for the calculation of electric field gradients. The 57-Fe nuclear quadrupole moment from Mössbauer data.”, J. Chem. Phys. 115, 5913-5924 (2001).
116. P. Schwerdtfeger, R. Wesendrup, G. E. Moyano, A. J. Sadlej, J. Greif, F. Hensel, “The Potential Energy Curve and Dipole Polarizability Tensor of Mercury Dimer”, J. Chem. Phys. 115, 7401-7412 (2001). Corrigendum 117, 6881 (2002).
117. M. Hargittai, G. Schultz, P. Schwerdtfeger, M. Seth, “Evidence for the Singlet of CI2 being the Ground State? The Structure of Carbon Tetraiodide and Carbon Diodide from Electron Diffraction and All Carbon Iodides, CIn (n = 1 – 4), from High Level Computation”, Struct. Chem. 12, 377-391 (2001).
118. H. L. Hermann, G. Boche, P. Schwerdtfeger, “Metallophilic Interactions between Closed-Shell Copper(I) Molecules – A Theoretical Study”, Chem. Eur. J. 7, 5333-5342 (2001).
119. T. Söhnel, H. L. Hermann, P. Schwerdtfeger, “Towards the Understanding of Solid State Structures: From Cubic to Chain-Like Arrangements in Group 11 Halides”, Angew. Chem. Int. Ed. 40, 4381-4385 (2001).
120. R. W. Hoffmann, M. Müller, K. Menzel, R. M. Gschwind, P. Schwerdtfeger, O. L. Malkina, V. G. Malkin, “The reaction of iodoform and isopropyl-Grignard revisited”, Organomet. 20, 5310-5313 (2001).
121. I.Lim, J.K.Laerdahl, P.Schwerdtfeger, “Fully Relativistic Coupled Cluster Dipole Polarizabilities of the Positively Charged Alkali Ions from Li+ to Element 119+”, J. Chem. Phys. 116, 172-178 (2002).
122. P.Schwerdtfeger, U.Müller-Herold, “From Symmetry to Asymmetry – Electroweak Parity Violation and Biomolecular Homochirality”, Symmetry 2000 , Vol.1, I. Hargittai, T. C. Laurent (eds.), Portland Press, London (2002); pgs. 317-328 (invited paper).
123. P. Schwerdtfeger, “Relativistic Effects in Molecular Structure of s- and p-Block Elements”, in Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals, A. Domenicano, I. Hargittai (eds.), NATO Science Series, Kluwer, Dordrecht (2002); pgs. 169-190. (invited paper).
124. S. Siekierski, J. Autschbach, P. Schwerdtfeger, M. Seth, W.H.E. Schwarz, “The dependence of relativistic effects on the electronic configurations in the atoms of the d- and f-block elements”, J. Comput. Chem. 23, 804-813 (2002).
125. P. Schwerdtfeger, J. K. Laerdahl, Ch. Chardonnet, “Search for P-Violation in the C-F Stretching Mode of Chiral Methyl Fluorides”, Phys. Rev. A 65, 042508-1-7 (2002).
126. J. R. Brown, P. Schwerdtfeger, D. Schröder, H. Schwarz, “Experimental and theoretical study of diatomic gold halides”, J. Am. Soc. Mass Spect. 13, 485-492 (2002).
127. S. Pelzer, K. Wichmann, R. Wesendrup, P. Schwerdtfeger, “Trends in Inversion Barriers. IV. The Group 15 Analogous of Pyrrole.”, J. Phys. Chem. 106, 6387-6394 (2002).
128. P. Schwerdtfeger, M. Seth, “Relativistic Quantum Chemistry of the Superheavy Elements. Closed-Shell Element 114 as a Case Study”, J. Nucl. Radiochem. Sci. 3, 133-136 (2002).
129. P. Schwerdtfeger, “Relativistic Effects in Properties of Gold”, Heteroatom Chem. 13, 578-584 (2002). (invited paper).
130. G. E. Moyano, R. Wesendrup, T. Söhnel, P. Schwerdtfeger, “Properties of Small to Medium Sized Mercury Clusters From a Combined Ab-Initio, Density-Functional and Simulated Annealing Study”, Phys. Rev. Lett.89, 103401-1-4 (2002).
131. R. Wesendrup, G. Esperanza Moyano, M. Pernpointner, P. Schwerdtfeger, “Geometry Optimization of Triply Charged Yttrium-Doped Helium Clusters: HenY3+.”, J. Chem. Phys. 117, 7506-7511 (2002).
132. T. Bollwein, P. J. Brothers, H. Lars Hermann, P. Schwerdtfeger, “Theoretical Investigations into Transition Metal – Group13 Element Bonding: Comparison between Ruthenium Porphyrin and Ruthenium Carbonyl Diyl Compounds”, Organometallics 21, 5236-5242 (2002).
133. N. Gaston, P. Schwerdtfeger, W. Nazarewicz, “Ionization Potentials of Internal Conversion Electrons for the Superheavy Elements 112, 114, 116 and 118”, Phys. Rev. A. 66, 062505-1-10 (2002).
134. T. Söhnel, P. Schwerdtfeger, F. E. Wagner, “Mößbauerspektroskopische Untersuchungen an Ru-, Ir-Verbindungen: Berechnung der Kernquadrupolmomente von 99Ru und 193Ir”, Z. Anorg. Allg. Chem. 628, 2226 (2002).
135. D. Schröder, R. Brown, P. Schwerdtfeger, X. B. Wang, X. Yang, L. S. Wang, H. Schwarz, “Gold Dichloride and Gold Dibromide in Three Different Oxidation States”,Angew. Chem. Int. Ed.42, 311-314 (2003).
136. P. Schwerdtfeger, H. L. Hermann, H. Schmidbaur, “ The Stability of the Gold - Phosphine Bond. A Comparison with other Group 11 Elements.”, Inorg. Chem. 42, 1334-1342 (2003).
137. P. Schwerdtfeger, J. Gierlich and T. Bollwein, “Large Parity Violation Effects in Heavy Metal Containing Chiral Compounds”, Angew. Chem. Int. Ed. 42, 1293-1296 (2003).
138. P. Schwerdtfeger, “Gold Goes Nano – From Small Clusters to Low-Dimensional Assemblies.”, Angew. Chem. Int. Ed. 42, 1892-1895 (2003).
139. H. L. Hermann, P. Schwerdtfeger, F. Mohr, S. K. Bhargava, “Unusally Strong Ortho Effects in the Rearrangement of Binuclear Gold(I) Complexes.”, Organomet. 22, 2373-2377 (2003).
140. R. Bast and P. Schwerdtfeger, “Parity Violation Effects in the C-F Stretching Mode of Heavy Atom Containing Methyl Fluorides”, Phys. Rev. Lett. 91, 023001-1-3 (2003).
141. P. Schwerdtfeger, A. Hammerl, R. Wesendrup, “Electron Affinity versus Coulomb Repulsion – When Dialkoxides Become Stable Gas Phase Species”, Int. J. Mass Spectr. 228, 341-348 (2003).
142. R. Wesendrup, J. K. Laerdahl, R. N. Compton, P. Schwerdtfeger, “Biomolecular Homochirality and Electroweak Interactions. I. The Yamagata Hypothesis”, J. Phys. Chem. A107, 6668-6673 (2003).
143. R. Sullivan, M. Pyda, J. Pak, B. Wunderlich, J. Thompson, R. Pagni, H. Pan, C. Barnes, P. Schwerdtfeger, R. Compton, “Search for Electroweak Interactions in Amino Acid Crystals. II. The Salam Hypothesis”, J. Phys. Chem. A107, 6674-6680 (2003).
144. R. Bast and P. Schwerdtfeger, “The accuracy of current density functionals for electric field gradients. Test calculations for ScX, CuX and GaX (X=F, Cl, Br, I, H and Li)”, J. Chem. Phys. 119, 5988-6680 (2003).
145. B. Réffy, R. Brown, P. Schwerdtfeger, M. Hargittai, “The Molecular Structure of Different Species of Cuprous Chloride from Gas-Phase Electron Diffraction and Quantum Chemical Calculation”, Chem. Europ. J. 9, 327-333 (2003).
146. A. Hammerl, T. M. Klapötke , P. Schwerdtfeger, “Azolylpentazoles as High Energy Materials – A Computational Study”, Chem. Europ. J. 9, 5511-5519 (2003).
147. P. Schwerdtfeger, “Relativistic Pseudopotentials”, in " Progress in Theoretical Chemistry and Physics - Theoretical chemistry and physics of heavy and superheavy elements", U. Kaldor, S. Wilson (eds.), Kluwer Academic, 2003; pgs.399-438 (invited book contribution).
148. P. Schwerdtfeger, A. Kühn, R. Bast, J. K. Laerdahl, F. Faglioni, and P. Lazzeretti, “The vibrational spectrum of camphor from ab-initio and density functional theory and parity-violation in the C-C*-CO bending mode”, Chem. Phys. Lett. 383, 496-501 (2004).
149. P. Schwerdtfeger, R. Bast, “Large Parity Violation Effects in the Vibrational Spectrum of Organometallic Compounds”, J. Am. Chem. Soc. 126, 1652-1653 (2004).
150. A. Hammerl, B. J. Welch, P. Schwerdtfeger, “ F2Al(μ–η2:η2–O2)AlF2 – An Unusually Stable Aluminium Peroxo Compound”, Inorg. Chem. 43, 1436-1440 (2004).
151. P. Schwerdtfeger, Markus Pernpointner, Witold Nazarewicz, “Calculation of Nuclear Quadrupole Coupling Constants”, In "Calculation of NMR and EPR Parameters: Theory and Applications" (Editors: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH, Weinheim, 2004; pgs. 279-291.
152. P. Schwerdtfeger, R. P. Krawczyk, A. Hammerl, R. Brown, "A Comparison of Structure and Stability between the Group 11 Halide Tetramers M4X4 (Cu, Ag, Au; X= F, Cl, Br and I) and the Group 11 Chloride and Bromide Phosphanes (XMPH3)4", Inorg. Chem. 43, 6707-6716 (2004).
153. B. Paulus, K. Rosciszewski, H. Stoll, N. Gaston, P. Schwerdtfeger, "The convergence of the ab-initio many-body expansion for the cohesive energy of solid mercury", Phys. Rev. B 70, 165106-1-9 (2004).
154. I. Lim, P. Schwerdtfeger,"Four-component and scalar relativistic Douglas-Kroll calculations for static dipole polarizabilities of the alkaline-earth elements and their ions from Can to Ran (n=0, +1, +2)", Phys. Rev. A 70, 062501-1-13 (2004).
Other Publications:
P.Schwerdtfeger, "Relativistic Electronic Structure Theory. Part 1: Fundamentals", Elsevier, Amsterdam (2002).

P. Schwerdtfeger, "Relativistic Electronic Structure Theory. Part 2: Applications", Elsevier, Amsterdam (2004).

M. Lein, P. Schwerdtfeger, "The Chemistry and Physics of Heavy and Superheavy Elements", Massey University Press, Massey (2005). (192 pages).
Maintained by Peter Schwerdtfeger | Last updated: June 2019 | Copyright 2014 | Massey University