Chemical Physics, and nanophysics

1
Chemical Physics, and nanophysics

• Bililign, Levy, Gdanitz, (postdoc)Vaval (postdoc)

2
(No Transcript)
3
transition state

Half Collision
Scattering State Spectroscopy

• State and alignment selectivity.
• Geometry and orientation selectivity
• Continuum absorption and action spectra

E
Internuclear Distance
4
Energy Levels for LiH2 and LiH H

• LiH2 LiH

LiH(A1S)
E cm-1)
Li H H
36118
Li(3p) H2
V9
27296
Li(3s) H2
Pump 323nm
812nm
LiH(X1S)
Ec
V1
V0
16328
probe
LiH (X) H
LIF
14904
Probe 380-430nm
Li(2p) H2
670nm
0
Li H2(v0)
5
3p-3s Coupling
A C2v section of the 3p (2B2) and 3s (2A1)
potential energy surfaces with R(H?H) 1.4 bohr.
J. Chem. Phys. 114, 7052 (2001). J. Phys. Chem.
A104, 9454 (2000 )
2B2
3s-2p Avoided Crossing
2A1
2p 2S
The 3p -3s quenching occurs around the surface
crossing region between the 3s2A1 and 3p2B2 PES
6
Journal of Chemical Physics (2005)
7
Nanophysics and chemistry in clusters

• Size dependent photochemistry with nanoclusters

• Size-dependent nanocatalysis

• Formation of nanoalloys

• Density functional theory

8
8-G5 dual processors Big Mac
DFT Studies of transition metal-RG, and benzene
clusters
Chemical Physics, 305, 299 (2004). J. Chem. Phys.
(in press)
9
MAJOR COLLABORATIONS

• Jefferson Lab and 20 universities (Nuclear
  Physics)
• Duke University,UNC, Stanford (Biogeometry
  NSF-ITR)
• UNCG,University of Iowa, University of
  Connecticut, Temple University (Chemical physics)
• NC State (Geosciences)
• International Collaborations
• Laboratory of theoretical Chemistry Facultes de
  St-Jerome 13397 MARSEILLE (Chemical Physics)
• Addis Ababa University, Ethiopia
• Penn State, South Africa(Geosciences)

10

 
11
PARTNERSHIP FOR INTERNATIONAL RESEARCH AND
EDUCATION NSF
COLLABORATIONS IN GEOSCIENCES Dr. Tang Dr
Burbach (NCAT), Dr. Atalay Wondim(AAU
Ethiopia), NCState University Dr. Andy Nyblade
PENN STATE, University of the Witwatersrand
(South Africa) Geophysics and Seismic data
analysis FUNDED !!! NSF International
Proposal AfricaArray Imaging the African
Superplume, building African partnerships and
enhancing diversity in the geosciences Funding
amount 2.5 Million over 5 years
12
University of Marseilles Quantum Chemistry
Theoretical Chemistry group at Marseille, France
and NCAT Group
NCAT Students in Marseille, summer 2003
13
NANOSCIENCE
NCAT AAU COLLABORATIONS IN CHEMICAL PHYSICS
AND NANOSCIENCE Bililign-Bekele (NSF
Supported) CURRENT Theoretical thermodynamic
aspects of the energetics and statistical
aspects of fragmentation and dissociation
dynamics of M(CO)n carbonyls. FUTURE Nanoscale
heat engines, nanobiotechnolgy dealing with
molecular motors.
Theoretical Modeling at AAU. Photofragmentation
dynamics, modeling nanoscale heat
engines Collaborator Prof. Bekele
14
Pending Proposal NOAA Interdisciplinary
Scientific Environmental Technology (ISET)
Cooperative Research and Education Center
A 12.5 Million proposed NOAA Interdiciplinary
center involving 38 in investigators in 9
institutions, belonging to 8 different
departments focused in understanding Climate
Change. Center Director and PI Bililign Partner
(Subcontract) Minority Serving Institutions
University of Alaska Southeast (UASE)
California State University-Fresno
(CSU-Fresno) City University of New York
(CUNY) Fisk University (FU) University of North
Carolina at Pembroke (UNCP)   Partner
(Subcontract) Majority Serving Institution
North Carolina State University
(NCSU) University of Minnesota (UM)  
15
Other Pending Proposals
NSF PI. Bililign, Co-PI S. Danagoulain, and
Addis Ababa University, Ethiopia IRES
International Research in Earth, Atmospheric and
Space Sciences Requested amount 149,914 for 3
years. This grant will allow four NCAT students
to spend 6 weeks in Ethiopia. NSF PI
Bililign, Co-PIs D. Clemence, A. Ahmidouch, A.
Williamson, C. Stone, B. Tankersley EDUCATION
RESEARCH Identifying models that work in
increasing STEM graduates at HBCU's Amount
requested 1,049,998 Award Period
2006-2009. DoD, Co-PI Bililign, PI Assefa,
co-PIs D. Kumar, Y. Adewuyi Development of
Nano-scale Materials for Optical and Catalytic
Applications Integrative Research and
Educational Efforts. (Department of Defense (DoD)
Infrastructure Support Program for Historically
Black Colleges and Universities and Minority
Institutions (HBCU/MI) Agency Announcement
W911NF-06-R-0001) Requested amount 500,000 for
3 years
16
Funded proposals
  "Ab Initio Studies of Metal-Rare Gas and
Metal-Hydrogen Interaction Potentials"  NSF
Program 1954 Quantum Calculations  Award
Period 09/01/96- 08/31/99 Amount 137,628.00 
Current Support 1998 - Present  
Project/Proposal Title  "Effects of Electronic
Orbital Alignment in Laser Induced Metal-H2 and
Metal-CH4 Source of Support      NSF Project
Location         North Carolina AT State
University Total Award Amount   359,465
Starting Date               03/01/98 Ending
Date                02/28/03
17
Funded proposals
Project/Proposal Title  "ITR/ Computational
Geometry for Structural Biology and
Bioinformatics Source of Support      
NSF/Duke University Project Location        
North Carolina AT State University Total Award
Amount   524,874. Starting Date               
09/15/00 End Date                      08/31/05
Project/Proposal Title  Quenching of excited
states of  lithium by H2,D2,N2 , and alkane and
alkene hydrocarbons Kinetics and Dynamics
Source of Support      NSF Project
Location         North Carolina AT State
University Total Award Amount   285,738
Starting Date               03/01/02 Ending
Date                02/28/05
18
Funded proposals
Project/proposal Title "Interdisciplinary
Fellowship Program for Graduate Training in
Biotechnology, Genomics and Bioinformatics"
 Source of Support     Department of Education
(GAANN) Project Location         North Carolina
AT State University Total Award Amount  
640,000 Starting Date               09/15/00
Ending Date                 09/15/04
Project/proposal (Co-PI) PI Dr. Tang
Collaborative Research Enhancing Diversity in
Geosciences in North Carolina  Source of
Support NSF   Total Award Amount   449,988
Award Period 03/01/02-02/28/05
19
Funded proposals
Project/proposal (PI) Co PI's L. Duffy (UNCG),
J. HARP (NCAT) Acquisition of a multi-source
reflection time-of-flight mass spectrometer 
Source of Support  NSF  Total Award Amount  
447,635 Award Period09/01/03-08/31/05
  Project PI INTERNATIONAL COLLABORATION IN
RESEARCH AND EDUCATION WITH ADDIS ABABA
UNIVERSITY (ETHIOPIA). Source of Support
                     NSF International Programs
  16,500.00
20
Funded proposals
Sub Contract NSF/PENN State International 
Partnership in Research and Education AfricaArray
Imaging the African Superplume, building
African partnerships and enhancing diversity in
the geosciences. Requested amount      632,000
 The Sloan AT Physics Scholars Program
Preparing undergraduates for a Ph.D. in the
sciences. 9/1/2005-8/31/2008, Amount 210,000,
9/05-9/11