Dr. Detlev Figgen (Postdoctoral Fellow)

Centre for Theoretical Chemistry and Physics Bldg.44, NZ Institute for Advanced Study Massey University (Albany Campus) Private Bag 102904 North Shore MSC, Auckland New Zealand Phone +64 9 414 0800 ext. 9622 Fax +64 9 443 9779 Email:D.Figgen@massey.ac.nz

Research Interests

• Adjustment and application of pseudopotentials
• Spin-orbit effects on the spectroscopic constants of molecules containing heavy elements
• Application of the relativistic Fock-space coupled-cluster method
• Parity violation in molecules as possible source for chirality

List of Publications

• D. Figgen and 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 (2009)
• D. Figgen and P. Schwerdtfeger
  SeOClI: A promising candidate for the detection of parity violation in chiral molecules
  Phys. Rev A 78, 012511 (2008)
• D. Figgen, K. A. Peterson and H. Stoll
  Energy-consistent relativistic pseudopotentials for the 4d elements: Atomic and molecular applications
  J. Chem. Phys. 128, 034110 (2008)
• D. Figgen, A. Wedig, H. Stoll, M. Dolg, E. Eliav and U. Kaldor
  On the performance of two-component energy-consistent pseudopotentials in atomic Fock-space coupled cluster calculations
  J. Chem. Phys. 128, 024106 (2008)
• K. A. Peterson, D. Figgen, M. Dolg, and H. Stoll
  Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd.
  J. Chem. Phys. 126, 124101 (2007)
• P. Botschwina, P. Sebald, D. Figgen, and H. Stoll
  Calculated spectroscopic properties of HgH₂.
  Mol. Phys. 105, 1193-1205, (2007)
• S. Soorkia, F. Le Quéré, C. Léonard, and D. Figgen
  Ab initio study of the spin-orbit coupling between the A¹Σ_u⁺ and b³Π_u electronic states of Na₂
  Mol. Phys. 105, 1095-1104 (2007)
• K. A. Peterson, B. C. Shepler, D. Figgen, and H. Stoll
  On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions.
  J. Phys. Chem. A 110, 13877-13883 (2006)
• D. Figgen, G. Rauhut, M. Dolg, and H. Stoll
  Energy consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data.
  Chem. Phys. 311, 227-244 (2005)
• J. Breidung, W. Thiel, D. Figgen, and H. Stoll
  A systematic ab intio study of the equilibrium geometry and vibrational wave numbers of bismuthine.
  J. Chem. Phys. 120, 10404-10413 (2004)
• K. A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg
  Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements.
  J. Chem. Phys. 119, 11113-11123 (2003)
• D. Figgen, W. Müller, M. Schweizer, H. Stoll, and K. A. Peterson
  Comment on “Atomization Energies and Enthalpies of Formation of the SnBi_n (n=1-3) Gaseous Molecules by Knudsen Cell Mass Spectrometry” [J. Chem. Phys. 116, 6957 (2002)]
  J. Chem. Phys. 118, 4766--4767 (2003)
• D. Figgen, B. Metz, H. Stoll, and G. Rauhut
  Transferable scaling factors for vibrational force fields of halogenated molecules based on energy-consistent pseudopotentials.
  J. Phys. Chem. A 106, 6810-6816 (2002)