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Research
Interests:
General
research interests are in the areas of quantum chemistry and statistical
mechanics and their application to problems of chemical interest.
Specific recent research has focused on applications of electronic
structure methodologies to primarily a variety of spectroscopic
areas with infrared, Raman and vibrational circular dichroism being
the main foci. Molecular species studied include amines [methyl,
ethyl, isopropyl], phosphines [methyl, ethyl, isopropyl], group
7 oxides and sulfides {P4On
[n=4, 10], P4 Sn [n=3,
7, 10], As4O6
, Sb4O6}, 1,4-dithiane,
and 1,4-thioxane. Specific results determined were optimized geometries,
normal mode frequencies and normal mode vectors. The main idea in
many of these studies was to contribute to the building of library
of results of potential interest to the U.S. Army. Probing potential
energy surfaces for stationary points is an interest and this area
is exemplified in a study of the rotation/inversion of the amino
group in ethylamine [ J. Phys. Chem. A 102 ,
6571 (1998)]. A current investigation by Dr. Hae-Won Kim extends
this work to CH3XH2
with X = N, P, As, and Sb. Another
interest is applying electronic structure methodologies to extended
structures. An example in this area involved the use of the tight
binding extended Huckel methodology to examine the adsorption of
methyl or methoxy on the Ni(110) surface [ Topics in Catalysis
18 , 209 (2002)]. Here the energetics and
bonding were analyzed for different potential binding sites on the
metal surface.
Published
49 research papers / technical reports / conference proceedings
and presented 32 seminars / presentations.
Teaching
Interests:
Recent
teaching assignments are as follows:
Chm
22 Chemical Principles Laboratory, Spring 2001 and Fall
2001
Chm
97 Special Chemical Principles Laboratory, Fall 2001
Chm
187 Physical Chemistry I, Spring of 2002 and 2003
Chm
192 Physical Chemistry Lab, Fall 2002, Spring 2003 and
Fall 2004
Chm
205 Main Group Elements, Fall 2002 and 2004
Chm
441 Chemical Kinetics, Fall of 2002 and 2004
Chm
445 Elements of Physical Chemistry, Spring of 2001,
2002 and 2004
Chm
495 Statistical Thermodynamics, Spring 2001
Selected
Publications:
Adsorption
of Methyl or Methoxy Species on Ni(110),
D.
Zeroka, Topics in Catalysis 18, 209-223
(2002).
Raman
Spectroscopy of Rhombohedral P4O10
, S. J. Gilliam,
S.
J. Kirkby, C. N. Merrow, D. Zeroka, A. Banerjee, and J. O. Jensen,
J. Phys. Chem. B 107, 2892-2896 (2003).
Raman
Spectroscopy of Arsenolite: Crystalline Cubic As4O6,
S.
J. Gilliam, C. N. Merrow, S. J. Kirby, J. O. Jensen, D. Zeroka,
and A. Banerjee, J. of Solid State Chem 173,
54-58 (2003).
A
Theoretical Study of As4O6
: Vibrational Analysis, Infrared and Raman Spectra , J.
O. Jensen, A. Banerjee, D. Zeroka,
C.
N. Merrow, and S. J. Gilliam, J. Mol Struct. (Theochem) 664-665,
145-156 (2003).
A
Theoretical and Experimental Study of Sb4O6:
Vibrational Analysis, Infrared and Raman Spectra , S. J.
Gilliam, J. O. Jensen, A. Banerjee, D. Zeroka, S. J. Kirkby, and
C. N. Merrow, Spectrochimica Acta Part A: Molecular and Biomolecular
Spectroscopy 60, 425-434 (2004).
A
Theoretical Study of P4O10
: Vibrational Analysis and Infrared and Raman Spectra , J.
O. Jensen, A. Banerjee, D. Zeroka,C.
N. Merrow, S. J. Gilliam, and S. J. Kirkby, Spectrochimica Acta
Part A : Molecular and Biomolecular Spectroscopy 60,
1947-1955 (2004).
Trans-Ethylphosphine
and its Deuterated Isotopomers: Prediction of Infrared Spectra and
Potential Energy Distribution Determination, H.-W. Kim and D. Zeroka,
J. Mol. Struct. (Theochem) 715, 21-31
(2005).
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