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Walter C. Ermler

Office Phone: (210) 458-7005
Office:BSE 1.104E
E-Mail: walter.ermler@utsa.edu


Curriculum Vitae

Areas of Specialization
• Computational Spectroscopy
• Modeling Heavy-element 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 semi-conductor 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 vibrational-rotational analysis have been published and are maintained.


• New developments in relativistic pseudopotential theory and high-order perturbation theory of molecular motion are applied in large-scale 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+ spin-orbit 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. 33-37




"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.




arrow Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling



W. C. Ermler and J. L. Tilson

Computational and Theoretical Chemistry, Vol. 1002, pp. 24-30, 2012.





arrow "Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions"


B. Roostaei and W. C. Ermler

Computer Physics Communications, Vol. 183, pp. 594-599, 2012.








arrow "CI potential energy curves for three states of RuO2+"

J. L. Tilson, W. C. Ermler and R. J. Fowler

Chemical Physics Letters, Vol. 516, pp. 131-6, 2011




"Spin-Orbit 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. 139-182




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




Spin-Orbit 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. 3756-66, 1 992




Symbolic Implementation of Arbitrary-Order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules
J. M. Herbert and W. C. Ermler
Computers and Chemistry, Vol. 22 (2-3) 169-84, 1998




Polyatomic Surface Fitting, Vibrational-Rotational Analysis, Expectation Value and Intensity Program
W.C. Ermler, H.H. Hsieh and L.B. Harding
Computer Physics Communications, Vol. 51, pp. 257-84, 1988.




An ab Initio Study of the Ionization Potentials and f-f 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. 5481-93, 2002




An ab Initio Study of AmCl+1: f-f 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. 5661-5675, 2004.




Parallel Spin-Orbit Configuration Interaction
J. L. Tilson, W.C. Ermler and R. M. Pitzer
Computer Physics Communications, Vol. 128, pp. 128-138, 2000.







Linux Cluster – 6-node Altus Dual Opteron system




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