Walter C. Ermler
Professor
Office Phone: (210) 4587005
Office:BSE 1.104E
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
"Configuration interaction calculations on the cyclic carbon clusters C8,C10, Pt@C8 and Pt@C10 and their anionic forms"
Douglas M. Dee and W.C. Ermler
Computational and Theoretical Chemistry 1030C (2014), pp. 3337
"Diatomic Molecules: Results of Ab Initio Calculations" BOOK
R.S. Mulliken and W.C. Ermler
Academic Press, Inc., New York, 1977, 211 pp.
"Polyatomic Molecules: Results of Ab Initio Calculations" BOOK
R.S. Mulliken and W.C. Ermler
Academic Press, Inc., New York, 1981, 447 pp.
Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling
operators
W. C. Ermler and J. L. Tilson
Computational and Theoretical Chemistry, Vol. 1002, pp. 2430, 2012.
"Electric dipole transition moments and permanent dipole moments for spinorbit configuration interaction wave functions"
B. Roostaei and W. C. Ermler
Computer Physics Communications, Vol. 183, pp. 594599, 2012.
"CI potential energy curves for three states of RuO^{2+}"
J. L. Tilson, W. C. Ermler and R. J. Fowler
Chemical Physics Letters, Vol. 516, pp. 1316, 2011
"SpinOrbit Coupling and Other Relativistic Effects in Atoms and Molecules" BOOK CHAPTER
W.C. Ermler, R.B. Ross and P.A. Christiansen
Advances in Quantum Chemistry, Vol. 19, 1988, pp. 139182
Relativistic Pseudopotentials and Nonlocal Effects
W. C. Ermler and M. M. Marino
New Methods in Quantum Theory, eds.
C. A. Tsipis, V. S. Popov, D. R. Herschbach and J. S. Avery, Kluwer Academic, Dordrecht, 1996
SpinOrbit CI Study of Valence and Rydberg States of LiBe
M. M. Marino, W. C. Ermler, C.W. Kern and V. Bondybey
The Journal of Chemical Physics, Vol. 96, pp. 375666, 1 992
Symbolic Implementation of ArbitraryOrder Perturbation Theory Using Computer Algebra: Application to VibrationalRotational Analysis of Diatomic Molecules
J. M. Herbert and W. C. Ermler
Computers and Chemistry, Vol. 22 (23) 16984, 1998
Polyatomic Surface Fitting, VibrationalRotational Analysis, Expectation Value and Intensity Program
W.C. Ermler, H.H. Hsieh and L.B. Harding
Computer Physics Communications, Vol. 51, pp. 25784, 1988.
An ab Initio Study of the Ionization Potentials and ff Spectroscopy of Europium Atoms and Ions
C. Naleway, M. Seth, R. Shepard, A. F. Wagner, J. L. Tilson, W. C. Ermler and S. R. Brozell
The Journal of Chemical Physics, Vol. 116, pp. 548193, 2002
An ab Initio Study of AmCl^{+1}: ff Spectroscopy and Chemical Binding
J. L. Tilson, C. Naleway, M. Seth, R. Shepard, A. F. Wagner, and W. C. Ermler
The Journal of Chemical Physics, Vol. 121, pp. 56615675, 2004.
Parallel SpinOrbit Configuration Interaction
J. L. Tilson, W.C. Ermler and R. M. Pitzer
Computer Physics Communications, Vol. 128, pp. 128138, 2000.
Instrumentation
Linux Cluster – 6node Altus Dual Opteron system
