Department of Chemistry
Augustana College
Rock Island, IL 61201-2296

chchristoffel@augustana.edu
(even when visiting Emory during summer months)

Kurt Christoffel is a frequent visiting scientiest in the Bowman Group, usually during summer semester.

He is an associate professor of chemistry at Augustana College where he has taught physical chemistry since 1985. Kurt received all of his degrees from the Illinois Institute of Technology, culminating in his Ph.D. under Professor Bowman's guidance way back in 1982. His graduate research focused primarily on calculation of vibrational eigenstates using the vibrational self-consistent field (VSCF) method and large basis set expansions, calculation of resonance energies and widths using the complex coordinate method, and quantum and classical dynamical studies of isomerization, unimolecular dissociation and laser-induced dissociation.

After finishing his doctoral dissertation, Kurt left (with the ink still wet) for a stint as a postdoctoral research fellow with Paul Brumer at the University of Toronto. There he worked on studying classical-quantum correspondence in classically chaotic systems, in particular the 'stadium billiard', as well as dabbling in master equation descriptions of laser-induced dissociation of "large" (for a theoretician anyway) molecules. The rest of his energy during these three years was spent on the "almighty" job search. In this respect he was lucky in landing the Augustana position during his first year on the job market.

Augustana is primarily a teaching college and until he secured tenure, research largely had to take a back seat to developing course materials and instructional skills. However, Kurt did find time during the summer of 1986 to renew his collaboration with Profesor Bowman, working on a simulation of the photodetachment spectrum of the HCO- anion using the exact wave functions for HCO as described by the Bittman-Bowman-Harding (BBH) potential.

During the 1991-1992 academic year, Kurt escaped from Augustana on his first sabbatical. The time was split between Duke University and West Virginia University. At Duke, Kurt worked with Profesor Michael Prisant on molecular dynamics simulations of submonolayer halogen film formation on cryogenic inert gas matrices. Kurt collaborated at West Virginia University with Professor Charles Jaffé on analytical studies of classical-quantum correspondence in classically integrable systems.

Summer of 1995 brought Kurt to Emory University as an Emerson Center Visiting Fellow for the first time. The summer was spent initiating classical trajectory studies of the photodissociation of water and Ar…H2O in the first excitation band, to examine the effect of the Ar atom on the product OH rotational state distribution. This work eventually resulted in two publications; see Recent Results of this Collaboration below.

During the 1998-1999 academic year, Kurt was again an Emerson Center Visiting Fellow while away from Augustana on sabbatical for a second time. Thus far he has used the MULTIMODE code to calculate rovibrational states at various stationary points of the H+CO2 system. In particular, it was found that there can be significant discrepancies between RRKM rate constant predictions based on a harmonic spectrum and those based upon a coupled anharmonic spectrum. Currently, work is in progress on studies of energy transfer and collision-induced isomerization in the Ar + HCN system and classical trajectory studies of reactive scattering in the O('D)+HCl system.

Recent Results of this Collaboration

Quasiclassical trajectory calculations of photodissociation of Ar-H₂O(X - A), K. M. Christoffel and J. M. Bowman, J. Chem. Phys. 104, 8348 (1996).

RRKM theory beyond the separable harmonic approximation: The HCO₂---> H+CO₂ unimolecular decomposition, K. M. Christoffel and J. M. Bowman, J. Phys. Chem. A 103, 3020 (1999).

Calculations of low-lying vibrational states of cis- and trans-HOCO, J. M. Bowman, K. Christoffel, and G. Weinberg, Theochem-Journal of Molecular Structure 462, 71 (1999).