Daniel Zeroka

Professor Emeritus
Seeley G. Mudd, Room 496
Research Interests: 
quantum chemistry
statistical mechanics

Research Interests:

General research interests are in the areas of quantum chemistry and statistical mechanics and their application to problems of chemical interest.  Some specific recent research has focused on applications of electronic structure methodologies to spectroscopic areas (IR, Raman, VCD).  Molecular species studied include amines [methyl, ethyl, isopropyl], phosphines [methyl, ethyl, isopropyl], group 7 oxides and sulfides [P4On (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.  Probing potential energy surfaces for stationary points is an interest and this area is exemplified studies of the internal rotation/inversion of the amino group in ethylamine [J. Phys. Chem. A 102, 6571-6579 (1998)], in methylamine and methylphosphine [Int. J. Quantum Chem. 198, 974-982 (2008)] and in methylarsine and methylstibine [Spectrochimica Acta Part A 73, 730-737 (2009)].  Another interest is applying electronic structure methodologies to extended structures such as the adsorption of methyl or methoxy on the Ni(110) surface [Topics in Catalysis 18, 209-223 (2002)].

Published 49 research papers / technical reports / conference proceedings and presented 36 seminars / presentations.

Selected Publications:

Infrared Spectra Prediction and Potential Energy Surface Studies of Methylarsine and Methylstibine, H.-W. Kim, M. K. Patel and D. Zeroka, Spectrochimica Acta Part A  73, 730-737 (2009).

Internal Rotation and Inversion Potential Energy Surfaces for Methylamine and Methylphoshine, H.-W. Kim and D. Zeroka, Int. J. of Quantum Chem. 108, 974-982 (2008).

Trans-ethylphospine and Selected 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).

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. Kirby, and C. N. Merrow, Spectrochimica Part A 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. Kirby, Spectrochimica Part A 60, 1947-1955 (2004).

Raman Spectroscopy of Rhombohedral P4O10, S. J. Gilliam, S. J. Kirby, 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).

Adsorption of Methyl or Methoxy Species on Ni(110), D. Zeroka, Topics in Catalysis 18, 209-223 (2002).