Fedor Naumkin
Visiting Assistant Professor
- Theoretical and Computational Chemistry / Chemical Physics
Association:
Professor J. C. Polanyi's group
Lash Miller Chemical Laboratories
University of Toronto
80 St. George Street
Toronto, Ontario M5S 3H6
Canada
Phone: (416) 978-3625
Fax: (416) 978-7580
Office: Lash Miller, Room 261
E-mail:
fnaumkin@chem.utoronto.ca
New address from July 1, 2004:
Faculty of Science
University of Ontario Institute of Technology
2000 Simcoe St. North
Oshawa, Ontario, Canada L1H 7K4
Phone: (905) 721-8668 x2942
Fax: (905) 978-3304
Office: Science building, Room UA4051
E-mail:
fedor.naumkin@uoit.ca
Webpage: http://myweb.science.uoit.ca/~fnaumkin/
Current Research
-
Development of novel approaches to calculations of electronic structure and
other properties of polyatomic systems including molecules, weakly bound
complexes, and clusters in gas phase and on cluster and crystal surfaces.
-
Combination of high-level ab initio methods and
physically-based model
procedures in order to treat a polyatomic system in its full dimensionality
while transferring the accuracy accessible for its smaller fragments.
-
Application of the established and newly developed procedures to reactive
species involved in experiments (gas-phase, solid-surface, STM-assisted),
for interpretation of measurements in terms of structural modelling,
electronic/rovibrational spectroscopy, and photo- and electron-induced
reaction dynamics.
Specific systems:
Hydrocarbon
molecules and their halo-derivatives
adsorbed on and reacting with Si(100) and Si(111) crystal surfaces;
Nan-(HX)m (X = halogen) cluster interactions
on a LiF(001) crystal surface.
Next stage:
Accurate prediction of equilibrium configurations, binding energies, and
transition spectra for atoms and molecules on cluster and crystal surfaces,
for clusters on crystal surfaces,
and for atoms and molecules on surfaces of clusters sitting on crystal surfaces.
Selected Recent Publications
-
F. Y. Naumkin
Single- versus multi-state DIM model for RgX2 systems:
On the influence of spin-orbit coupling on Ar-I2 potentials
Chemical Physics 226 (1998) 319-335; 230 (1998) 345.
[Abstract]
-
F. Y. Naumkin and D. J. Wales
Structure and properties of Nen+ clusters
from a DIM approach
Molecular Physics 93 (1998) 633-648.
[Abstract]
-
F. Y. Naumkin and F. R. W. McCourt
Ab initio-based potential energy surfaces, microwave spectrum, and
scattering cross section of the ground state Ne-Cl2 system
Journal of Chemical Physics 109 (1998) 1271-1284.
[Abstract]
-
F. Y. Naumkin
DIM models for RgX2- systems:
Suppressed influence of spin-orbit coupling and induced multipole effects
for the Ar-I2- interaction
Chemical Physics 240 (1999) 79-92.
[Abstract]
-
F. Y. Naumkin and D. J. Wales
Rydberg excitations in rare gas atomic clusters:
Structure and electronic spectra of Arn*
(3
n25)
Molecular Physics 96 (1999) 1295-1304.
[Abstract]
-
J. B. Giorgi, F. Y. Naumkin, J. C. Polanyi, S. A. Raspopov, and N. S.-K. Sze
Surface aligned photochemistry: Photodissociation of Cl2 and
Cl2···Cl adsorbed on LiF (001) surface
Journal of Chemical Physics 112 (2000) 9569-9581.
[Abstract]
-
F. Y. Naumkin and D. J. Wales
Molecule-doped rare gas clusters:
Structure and stability of ArnNO
(X 2
1/2, 3/2),
n25,
from new ab initio potential energy surfaces of ArNO
Molecular Physics 98 (2000) 219-229.
[Abstract]
-
A. J. Hudson, F. Y. Naumkin, H. B. Oh, J. C. Polanyi, and S. A. Raspopov
Dynamics of harpooning studied by transition state spectroscopy:
III. Li-FCH3
Faraday Discussions 118 (2001) 191-207.
[Abstract]
-
F. Y. Naumkin
Binding in the Ar-I2(X 1
g+) complex:
A challenge for theory and experiment
ChemPhysChem 2 (2001) 121-125 [@ Angewandte Chemie 40 (2001) No. 4].
[Abstract]
-
F. Y. Naumkin, J. C. Polanyi, and D. Rogers
Reaction of chlorinated benzenes with Si(100)2x1: a theoretical study
Surface Science 547 (2003) 335-348.
[Abstract]
Teaching
