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 2005 - 2009

155. T. Söhnel,  H. Hermann, P. Schwerdtfeger,"Solid State Density Functional Calculations for the Group 11 Monohalides", J. Phys. Chem. B 109, 526-531 (2005).

156. P. Schwerdtfeger, T. Saue, J. N. P. van Stralen, L. Visscher, "Relativistic Second-Order Many-Body and Density Functional Theory for the Parity-Violation Contribution to the C-F Stretching Mode in CHFClBr.", Phys. Rev. A 71, 012103-1-7 (2005).

157. J. Anton, B. Fricke, P. Schwerdtfeger, "Non-collinear and collinear four-component relativistic molecular density functional calculations", Chem. Phys. 311, 97-103 (2005).

158. I. S. Lim, P. Schwerdtfeger, B. Metz, H. Stoll, "Relativistic Small-Core Energy-Consistent Pseudopotentials for the Group 1 Elements from K to Element 119", J. Chem. Phys. 122, 104103-1-12 (2005).

159. P. Schwerdtfeger, R. Bast, M. C. L. Gerry, C. R. Jacob, M. Jansen, V. Kellö, A. V. Mudring, A. J. Sadlej, T. Saue, T. Söhnel, F. E. Wagner, "The quadrupole moment of the 3/2+ nuclear ground state of 197Au from electric field gradient relativistic coupled cluster and density functional theory of small molecules and the solid state." J. Chem. Phys. 122, 124317-1-9 (2005).

160. I. S. Lim, P. Schwerdtfeger, T. Söhnel, H. Stoll, "Ground-State Properties and Static Dipole Polarizabilities of the Alkali Dimers from K2n to Fr2n (n=0, +1) from Scalar Relativistic Pseudopotential Coupled Cluster and Density Functional Studies", J. Chem. Phys. 122, 134307-1-7 (2005).

161. M. A. Bennett, S. K. Bhargava, J. F. Boas, R. T. Boeré, A. M. Bond, A. J. Edwards, Si-Xuan Guo, A. Hammerl, J. R. Pilbrow, S. H. Privér, P. Schwerdtfeger, "Electrochemically Directed Synthesis and Characterization of a Novel [Pt2(μ-η11-C6H3-5-Me-2-AsPh2)4]+ Lantern Complex that Contains a Pt-Pt Bond Order of 0.5", Inorg. Chem. 44, 2472-2482 (2005).

162. A. J. Nielson, C. Shen, P. Schwerdtfeger, J. M. Waters, "Synthesis, Structure, Coordination Expansion and Theoretical Modelling of Ti(iv) Dichloro-bisphenoxide Complexes", Europ. J. Inorg. Chem. 1343-1352 (2005).

163. J. Crassous, Ch. Chardonnet, T. Saue, P. Schwerdtfeger, "Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy", Org. Biomol. Chem. 3, 2218-2224 (2005).

164. P. Schwerdtfeger, "Atomic Static Dipole Polarizabilities", in Atoms, Molecules and Clusters in Electric fields: Theoretical Approaches to the calculation of electric polarizability, ed. G. Maroulis, Imperial College Press (2006); pg.1-32.

165. R. Tonner and P. Schwerdtfeger, "Density Functional Calculations for Static Dipole Interaction Polarizabilities of NeN Cluster up to N < 30." In The Frontiers of Computational Science, in Lecture Series on Computer and Computational Sciences, eds. G. Maroulis, T. Simos, Volume 3, Brill Academic Publishers, Leiden, The Netherlands, 2005, pp. 223-228.

166. I.S.Lim, H. Stoll, P. Schwerdtfeger, "Relativistic Small-Core Energy-Consistent Pseudopotentials for the Alkaline-Earth Elements from Ca to Ra", J. Chem. Phys. 124, 034107-1-9 (2006).

167. N. Gaston, P. Schwerdtfeger, T. Saue, J. Greif, "The frequency-dependent dipole polarisability of the mercury dimer from four-component relativistic density functional theory", J. Chem. Phys. 124, 044304-1-7 (2006).

168. P. Schwerdtfeger, N. Gaston, R. P. Krawczyk, R. Tonner, G. E. Moyano, "Theoretical investigations into rare gas clusters and crystal lattices of He, Ne, Ar and Kr using many-body interaction expansions - the Lennard-Jones Potential revised", Phys. Rev. B. 73, 064112-1-19 (2006).

169. N. Gaston, P. Schwerdtfeger, "From the van der Waals dimer to the solid-state of mercury with relativistic ab initio and density functional theory", Phys. Rev. B 74, 024105-1-12 (2006).

170. G. Rauhut, V. Barone, P. Schwerdtfeger,"Vibrational Analyses for CHFClBr and CDFClBr Based on High Level Ab Initio Calculations", J. Chem. Phys. 125, 054308-1-7 (2006).

171. C. Thierfelder, A. Hermann, P. Schwerdtfeger, W. G. Schmidt "Strongly bound water monomers on the Ih basal plane: First-principles density functional calculations", Phys. Rev. B 74, 045422-1-5 (2006).

172. R. Bast, P. Schwerdtfeger, T. Saue, "Parity non-conserving contribution to the NMR shielding constants of chiral molecules: A 4-component relativistic study", J. Chem. Phys. 125, 064504-1-7 (2006).

173. N. Gaston, B. Paulus, K. Rosciszewski, P. Schwerdtfeger, H. Stoll, "The lattice structure of mercury: Influence of electronic correlation.", Phys. Rev. B 74, 094102-1-9 (2006).

174. N. Gaston, P. Schwerdtfeger, B. v. Issendorff, "The photoabsorption spectra of cationic mercury clusters", Phys. Rev. A 74, 094102-1-9 (2006).

175. P. Schwerdtfeger, C. Thierfelder, "Relativistic Quantum Chemistry A Historical Overview". In Trends and Perspectives in Modern Computational Science, in Lecture Series on Computer and Computational Sciences, eds. G. Maroulis, T. Simos, Volume 6, Brill Academic Publishers, Leiden, The Netherlands, 2006; p.453-460.

176. R. P. Krawczyk, A. Hammerl, and P. Schwerdtfeger, "Nucleation of Coinage Metal Halides - When Clusters Start to Converge Towards the Solid State Structure", Chem. Phys. Chem. 7, 2286-2289 (2006).

177. A. Hermann, B. Vest, P. Schwerdtfeger, "Density functional study of α-CrCl2: structure, electronic and magnetic properties", Phys. Rev. B 74, 224402-1-7 (2006).

178. M. Lein, A. Hammerl, H. L. Hermann, P. Schwerdtfeger, "Theoretical Investigations into Trioxo Group 7 Compounds LRO3 with Perfluorated Ligands (M = Mn, Tc, Re; R = F, CF3, C5F5, and C6F5)", Polyhedron 26, 486-492 (2007). (invited paper)

179. G. E. Moyano, P. Schwerdtfeger, K. Rosciszewski, "Lattice dynamics from ab initio potentials for the fcc rare gas solids Ne, Ar, and Kr", Phys. Rev. B 75, 024101-1-6 (2007).

180. N. Gaston, I. Opahle, H. W. Gäggeler, P. Schwerdtfeger, "Is Eka-Mercury (Element 112) a Group 12 Metal", Angew. Chem. Int. Ed. 46, 1663-1666 (2007). Angew. Chem. 119, 1692-1695 (2007).

181. A. Hermann, M. Lein, P. Schwerdtfeger, "The Gregory-Newton Problem of Kissing Sphere Applied to Chemistry: The Search for the Species with the Highest Coordination Number.", Angew. Chem. Int. Ed. 46, 2444-2447 (2007). Angew. Chem. 119, 2496-2499 (2007).

182. P. Schwerdtfeger, "Back to the Basics", ChemNZ, July issue, 50-52 (2007).

183. A. Hermann, R. P. Krawczyk, M. Lein, P. Schwerdtfeger, I. P. Hamilton, J. J. P. Stewart, "Convergence of the many-body expansion of interaction potentials - From van der Waals to covalent and metallic systems", Phys. Rev. A 76, 013202-1-10 (2007).

184. S. Heislbetz, Peter Schwerdtfeger, G. Rauhut, "Vibrational Spectra Obtained from High Quality Potential Energy Surfaces Spanned by Low Level Normal Coordinates - Application to CHFClI and CDFClI,", Mol. Phys. 105, 1385-1394 (2007).

185. I. S. Lim, P. Botschwina, R. Oswald, V. Barone, H. Stoll, P. Schwerdtfeger, "Calculated spectroscopic and electric properties of the alkali metal-ammonia complexes from Kn-NH3 to Frn-NH3 (n = 0, +1)", J. Chem. Phys. 127, 104313-1-12 (2007).

186. E. Goll, H. Stoll, C. Thierfelder, P. Schwerdtfeger, "Improved dipole moments from coupling short-range gradient-corrected density functional with long-range wave-function based theory", Phys. Rev. A 76, 032507-1-7 (2007).

187. C. Thierfelder, P. Schwerdtfeger, T. Saue, "63Cu and 197Au Nuclear Quadrupole Moments from Four-Component Relativistic Density Functional Calculations using Exact Long-Range Exchange", Phys. Rev. A 76, 034502-1-4 (2007).

188. C. R. Jacob, L. Visscher, C. Thierfelder, P. Schwerdtfeger, "Nuclear quadrupole moment of 139La from relativistic electronic structure calculations of the electric field gradients in LaF, LaCl, LaBr and LaI", J. Chem. Phys. 127, 204303-1-7 (2007).

189. S. Schäfer, M. Mehring, R. Schäfer, P. Schwerdtfeger, "Polarizabilities of Ba and Ba2: Comparison of molecular beam experiments with relativistic quantum chemistry", Phys. Rev. A 76, 052515-1-5 (2007).

190. B. Assadollahzadeh, P. R. Bunker, P. Schwerdtfeger, "The low lying isomers of the copper nonamer cluster, Cu9", Chem. Phys. Lett. 451, 262-269 (2008).

191. P. Schwerdtfeger, M. Lein, R. P. Krawczyk, Ch. Jacob, "The adsorption of CO on charged and neutral Au and Au2. A comparison between wave-function based and density functional theory", J. Chem. Phys. 128, 124302-1-10 (2008).

192. A. Hermann, P. Schwerdtfeger, W. G. Schmidt, "Theoretical study of the localization of excess electrons at the surface of ice", J. Phys.: Condens. Matter 20, 225003-1-5 (2008).

193. C. Thierfelder, P. Schwerdtfeger, F. P. Hessberger, S. Hofmann, "Dirac-Hartree-Fock Studies of X-ray Transitions in Meitnerium", Eur. J. Phys A: Hadrons and Nuclei 36, 227-231 (2008).

194. A. Hermann, W. G. Schmidt, P. Schwerdtfeger, "Resolving the optical spectrum of water: Coordination and electrostatic effects", Phys. Rev. Lett. 100, 207403-1-4 (2008).

195. B. Vest, Z. Varga, M. Hargittai, A. Hermann, P. Schwerdtfeger, "The Elusive Structure of CrCl2 - A Combined Computational and Gas Phase Electron Diffraction Study", Chem. Europ. J. 14, 5130-5140 (2008).

196. D. Figgen, P. Schwerdtfeger, "SeOClI: A promising candidate for the detection of parity violation in chiral molecules", Phys. Rev. A 78, 012511-1-4 (2008).

197. B. Assadollahzadeh, P. Schwerdtfeger, "A Comparison of Metallophilic Interactions in Group 11 [X-M-PH3]n (n=2-3) Complex Halides (M=Cu, Ag, Au; X=Cl, Br, I) from Density Functional Theory." Chem. Phys. Lett. 462, 222-228 (2008).

198. E. Pahl, F. Calvo, L. Koci, P. Schwerdtfeger, "Towards accurate melting temperatures from ab initio Monte Carlo simulations for neon and argon: from clusters to the bulk", Angew. Chem. Int. Ed. 47, 8207-8210 (2008). Angew. Chem. 120, 8329-8335 (2008).

199. A. Hermann, P. Schwerdtfeger, "Ground-state properties of crystalline ice from periodic Hartree-Fock calculations and a coupled cluster based many-body decomposition of the correlation energy", Phys. Rev. Lett. 101, 183005-1-4 (2008).

200. C. Thierfelder, B. Assadollahzadeh, P. Schwerdtfeger, S. Schäfer, R. Schäfer, "Relativistic and Electron Correlation Effects in Static Dipole Polarizabilities for Group 14 Elements from Carbon to Element 114: Theory and Experiment", Phys. Rev. A 78, 052506-1-7 (2008).

201. S. Schäfer, B. Assadollahzadeh, M. Mehring, P. Schwerdtfeger, R. Schäfer, "Structure and electric properties of SnN clusters (N= 6-20) from combined electric deflection experiments and quantum theoretical studies", J. Phys. Chem. A 112, 12312-112319 (2008).

202. B. Assadollahzadeh, C. Thierfelder, P. Schwerdtfeger, "From clusters to the solid state: Global minimum structures for cesium clusters Csn (n=2-20,&infin) and their electronic properties", Phys. Rev. B 78, 245423-1-11 (2008).

203. B. Vest, P. Schwerdtfeger, Maria Kolonits, M. Hargittai, "Chromium Difluoride: Probing the Limits of Structure Determination", Chem. Phys. Lett. 468, 143-147 (2009).

204. D. Figgen, P. Schwerdtfeger, "Structures, Inversion Barriers, and Parity Violation Effects in Chiral SeOXY Molecules (X, Y = H, F, Cl, Br or I)", J. Chem. Phys. 130, 054306-1-7 (2009).

205. C. Thierfelder, P. Schwerdtfeger, "Effect of relativity and electron correlation in static dipole polarizabilities of ytterbium and nobelium", Phys. Rev. A 79, 032512-1-4 (2009).

206. P. Schwerdtfeger, M. Lein, "Theoretical Chemistry of Gold", in Gold Chemistry. Current trends and future directions (edited by F. Mohr, Wiley-VCH, Weinheim, 2009; pp.183-247.

207. E. Pahl, F. Calvo, P. Schwerdtfeger, "The importance of accurate interaction potentials in the melting of argon nano-clusters", Int. J. Quantum Chem. 109, 1812-1819 (2009). (invited article for the Hirao Festschrift)

208. C. Thierfelder, P. Schwerdtfeger, A. Koers, A. Borschevsky, B. Fricke, "Scalar relativistic and spin-orbit effects in closed-shell superheavy element monohydrides", Phys. Rev. A 80, 022501-1-10 (2009).

209. B. Vest, K. Klinkhammer, C. Thierfelder, M. Lein, P. Schwerdtfeger, "Kinetic and Thermodynamic Stability of Group 13 Trihydrides", Inorg. Chem. 48, 7953-7961 (2009).

210. P. Schwerdtfeger, A. Hermann, "The equation of state for solid neon from quantum theory", Phys. Rev. B 80, 064106-1-5 (2009).

211. B. Assadollahzadeh, P. Schwerdtfeger, "Global minimum structures and electronic properties for small gold clusters Aun (n=2-20)", J. Chem. Phys. 131, 064306-1-11 (2009).

212. A. Hermann, P. Schwerdtfeger, "α-CrCl2 under pressure: Prediction of a metallic phase transition", J. Phys. Chem. A 113, 12022-12027 (2009) (invited article for the Thiel Festschrift).

213. S. Biering, A. Hermann, J. Furthmüller, P. Schwerdtfeger, "The unusual solid state structure of mercury oxide: A first principle relativistic density functional study for the group 12 oxides ZnO, CdO and HgO", J. Phys. Chem. A 113, 12427-12432 (2009); Erratum 114, 8020 (2010) (invited article for the Pitzer Festschrift)

214. A. Hermann, P. Schwerdtfeger, "Complete basis set limit second-order Møller-Plesset calculations for the fcc lattices of neon, argon, krypton and xenon", J. Chem. Phys. 131, 244508-1-7 (2009).

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