
Walter C. Ermler
Professor
Office: BSE 1.104E
Office Phone: (210) 4587005
Email: walter.ermler@utsa.edu
Curriculum Vitae
Areas of Specialization
• Computational Spectroscopy
• Modeling Heavyelement Compounds
• Theoretical Chemistry
Research Interests
• Research efforts encompass the disciplines of chemistry, physics, materials science and computational science, including the electronic structures and spectra of metal and semiconductor clusters, molecules and complexes comprised of heavy elements, vibrational analysis, polymer/surface interactions, radiative processes, and surface phenomena.
• Large scale computing, code development, and code implementation are ongoing. Applications codes for atomic and molecular electronic structure calculations and molecular vibrationalrotational analysis have been published and are maintained.
• New developments in relativistic pseudopotential theory and highorder perturbation theory of molecular motion are applied in largescale computational studies encompassing the characterization of lanthanides and actinides in chemical waste, substrate/polymer interactions, heavy metal compounds, surface interactions and fullerene structures and spectra.
Difference densities from RuO2+ spinorbit
configuration interaction wave functions.
Selected Publications
J.L. Tilson and W.C. Ermler, Massively Parallel SpinOrbit Configuration Interaction. Theoretical Chemistry Accounts, Vol. 133, pp. 156472, 2014.
Douglas M. Dee and W.C. Ermler, Configuration interaction calculations on the cyclic carbon clusters C_{8}, C_{10}, Pt@C_{8} and Pt@C_{10} and their anionic forms. Computational and Theoretical Chemistry, Vol. 1030, pp. 33–37, 2014.
W.C. Ermler and J.L. Tilson, Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling. Computational and Theoretical Chemistry, Vol. 1002, pp. 24–30, 2012.
B. Roostaei and W. C. Ermler, Electric dipole transition moments and permanent dipole moments for spinorbit configuration interaction wave functions. Computer Physics Communications, Vol. 183, pp. 594–599, 2012.
J.L. Tilson, W.C. Ermler and R.J. Fowler, CI potential energy curves for three states of RuO^{2+}. Chemical Physics Letters, Vol. 516, pp. 131–136, 2011.
J.L. Tilson, C. Naleway, M. Seth, R. Shepard, A.F. Wagner, and W.C. Ermler, An ab Initio Study of AmCl^{+1}: ff Spectroscopy and Chemical Binding. The Journal of Chemical Physics, Vol. 121, pp. 56615675, 2004.
C. Naleway, M. Seth, R. Shepard, A. F. Wagner, J. L. Tilson, W. C. Ermler and S. R. Brozell, An ab Initio Study of the Ionization Potentials and ff Spectroscopy of Europium Atoms and Ions. The Journal of Chemical Physics, Vol. 116, pp. 548193, 2002.
J.L. Tilson, W.C. Ermler and R. M. Pitzer, Parallel SpinOrbit Configuration Interaction. Computer Physics Communications, Vol. 128, pp. 128138, 2000.
J.M. Herbert and W.C. Ermler, Symbolic Implementation of ArbitraryOrder Perturbation Theory Using Computer Algebra: Application to VibrationalRotational Analysis of Diatomic Molecules. Computers and Chemistry, Vol. 22 (23), pp. 16984, 1998.
W. C. Ermler and M. M. Marino, Relativistic Pseudopotentials and Nonlocal Effects. New Methods in Quantum Theory, eds. C. A. Tsipis, V. S. Popov, D. R. Herschbach and J. S. Avery, Kluwer Academic, Dordrecht, 1996.
M.M. Marino, W.C. Ermler, C.W. Kern and V. Bondybey, SpinOrbit CI Study of Valence and Rydberg States of LiBe. The Journal of Chemical Physics, Vol. 96, pp. 375666, 1992.
W.C. Ermler, H.H. Hsieh and L.B. Harding, Polyatomic Surface Fitting, VibrationalRotational Analysis, Expectation Value and Intensity Program. Computer Physics Communications, Vol. 51, pp. 25784, 1988.
(BOOK CHAPTER) W.C. Ermler, R.B. Ross and P.A. Christiansen, SpinOrbit Coupling and Other Relativistic Effects in Atoms and Molecules, Advances in Quantum Chemistry, Vol. 19, 1988, Pages 139182.
(BOOK) R.S. Mulliken and W.C. Ermler, Polyatomic Molecules: Results of Ab Initio Calculations, Academic Press, Inc., New York, 1981, 447 pages.
(BOOK) R.S. Mulliken and W.C. Ermler, Diatomic Molecules: Results of Ab Initio Calculations, Academic Press, Inc., New York, 1977, 211 pages.
Instrumentation
Linux Cluster – 6node Altus Dual Opteron system

