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





Elke Pahl (Lecturer in Physics)

Centre for Theoretical Chemistry and Physics
New Zealand Institute for Advanced Study
Bldg. 44, Massey University (Albany Campus)
Private Bag 102 904
North Shore Mail Centre
Auckland, New Zealand
Phone (64) 09 414 0800 ext 41432
Fax (64) 09 443 9779
Email: e.pahl@massey.ac.nz

Elke

CURRENT AND FUTURE RESEARCH INTERESTS

Solid State Physics/ Nanophysics:
  • Melting simulations of nanoclusters and solid systems with emphasis on mercury, rare gases, and molecular systems. Use of parallel tempering Monte Carlo methods. High pressure studies.
  • Background in calculation of ground state properties and band structures of extended systems.
Theoretical Chemistry:
  • Use of highly sophisticated quantum-chemical methods (coupled-cluster approach) including treatment of relativistic effects for dimer/trimer interaction potentials.
  • Background in numerical solution of time-dependent Schroedinger equation; core-hole spectroscopy.
Publications:
  • J. Wiebke, E. Pahl, P. Schwerdtfeger, "Sensitivity of the thermal and acoustic virial coefficients of argon to the argon interaction potential", J. Chem. Phys. 137, 064702-1-8 (2012).
  • J. Wiebke, E. Pahl, P. Schwerdtfeger, "Up to fourth virial coefficients from simple and efficient internal-coordinate sampling: Application to neon", J. Chem. Phys. 137, 014508-1-7 (2012).
  • F. Calvo, E. Pahl, P. Schwerdtfeger, F. Spiegelman, "Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters", J. Chem. Theory Comput. 8, 639-648 (2012).
  • J. Wiebke, P. Schwerdtfeger, G. Moyano, E. Pahl, "An atomistic fourth-order virial equation of state for Argon from first principles calculations", Chem. Phys. Lett. 514, 164-167 (2011).
  • E. Pahl, D. Figgen, A. Borschevsky, K. A. Peterson, P. Schwerdtfeger, "Accurate potential energy curves for the group 12 dimers Zn2, Cd2 and Hg2" Theor. Chem. Acc. 129, 651-656 (2011).
  • E. Pahl, D. Figgen, C. Thierfelder, K. A. Peterson, F. Calvo, P. Schwerdtfeger, "A highly accurate potential energy curve for the mercury dimer", J. Chem. Phys. 132, 114301-114306 (2010).
  • E. Pahl, P. Schwerdtfeger, "Mercury - From Atoms to Solids", In: Handbook of Nanophysics vol.2 (edited by K. Sattler, Taylor and Francis (CRC Press)); (2010).
  • E. Pahl, F. Calvo, P. Schwerdtfeger, "The Importance of Accurate Interaction Potentials in the Melting of Argon Nanoclusters", Int. J. Quant. Chem. 109, 1812-1819 (2009).
  • E. Pahl, F. Calvo, L. Koci, P. Schwerdtfeger, "Genaue Schmelztemperaturen fuer Neon and Argon aus ab initio Monte-Carlo-Simulationen", Angew. Chem. 120, 8329-8333 (2008); "Accurate Melting Temperatures for Neon and Argon from Ab Initio Monte Carlo Simulations", Angew. Chem. Int. Ed. 47, 8207-8210 (2008).
  • E. Pahl, U. Birkenheuer, "Frozen Local Hole Approximation", J. Chem. Phys. 124, 214101-1-8 (2006).
  • E. Pahl, O. V. Prezhdo, "Extension of quantized Hamilton dynamics to higher orders", J. Chem. Phys. 116, 8704-8712 (2002).
  • E. Pahl, L. S. Cederbaum, F. Tarantelli, "Resonant decay spectra for energetically unselective excitation exemplified by the broadband resonant Auger spectrum of HF", Phys. Rev. A 60, 1070-1078 (1999).
  • E. Pahl, J. Brand, L. S. Cederbaum, F. Tarantelli, "Impact of narrow-band excitation on resonant decay spectra", Phys. Rev. A 60, 1079-1090 (1999).
  • E. Pahl, H.-D. Meyer, L. S. Cederbaum, F. Tarantelli, "Theory of wave packet dynamics: resonant Auger spectrum of HF", J. Electr. Spectr. Rel. Phen. 93, 17-30 (1998).
  • E. Pahl, H.-D. Meyer, L. S. Cederbaum, F. Tarantelli, "Controlled interplay between decay and fragmentation in resonant Auger processes", Phys. Rev. Lett. 80, 1865-1868 (1998).
  • E. Pahl, H.-D. Meyer, L. S. Cederbaum, D. Minelli, F. Tarantelli, "Adiabatic and nonadiabatic effects of nuclear dynamics in spectra of decaying states: Auger spectrum of HF", J. Chem. Phys. 105, 9175-9181 (1996).
  • E. Pahl, H.-D. Meyer, L. S. Cederbaum, "Competition between excitation and electronic decay of short-lived molecular states", Z. Phys. D 38, 215-232 (1996).
Maintained by Peter Schwerdtfeger | Last updated: January, 2015 | Copyright 2014 | Massey University