1. Wafaa Fawzy Murray State University (MSU)
CORRELATED AB INITIO STUDY OF THE GROUND ELECTRONIC STATE OF THE COMPLEX.
Wafaa Fawzy
Murray State University (MSU)

2. Previous Investigations?
The Problem
Interactions of the superoxide radial with other closed-shell molecular species
Previous Investigations?
H2O +
Photofragmentation experiment1
Ab initio calculations (Optimization)2
2Andrew J. Bell and Timothy G. Wright, Phys. Chem. Chem.Phys., 2004,6,
1J. Mathias Weber,Jude A. Kelley, William H. Robertson, and Mark A. Johnson, JCP 114, 2698 (2001)
Disagreement

3. Ab initio calculations
Experiment
C2v Cs
De = 7024 cm-1
De = 7116 cm-1
DDe = 92 cm-1

4. A Prototype: 1. Molecular structure: H2 + Bound complex ?
Nature of the bond?
Molecular structure?
Binding energy?
1Sg
2. Molecular dynamics

5. High Level Ab initio Study
Correlated Calculations with large basis set
molecular Structure
Potential energy surface
molecular properties

6. Level of Calculation and Basis Sets
Level of calculation: CCSD(T)
Basis set: aug-cc-pVXZ (X = 2 - 4)

7. Investigations 1. Full Geometry Optimization
Identify local minima
2. One-d radial potential energy curve
Confirm local minima
More accurate vdW bond distance
3. Two-d potential energy surface
Location of all local minima and maxima
Determination of energy barriers

8. Electronic states of the O2 and radicals
Kent M. Ervin et al., Iwona Ausiewicz, Piotr Skurski, Jack Simons, and W. Carl Linberger, J. Phys. Chem. A 2003, 107,

10. Jaccobi Coordinates of the Complex

11. Result of Full Geometry Optimization
RCM = 2.57

13. CCSD(T) / aug-cc-pVDZ level of calculation
One-d Radial Scan
CCSD(T) / aug-cc-pVDZ level of calculation
RCM = 2.55

14. CCSD(T) / aug-cc-pVDZ level of calculation
Two-d PES
CCSD(T) / aug-cc-pVDZ level of calculation

15. CCSD(T) / aug-cc-pVDZ level of calculation
Two-d PES
CCSD(T) / aug-cc-pVDZ level of calculation

16. A comparison between H2—O2 and
RCM = 2.57
RCM = 3.23
A comparison between H2—O2 and
De / cm-1
1146.5
65.1

17. RCM = 2.57
A comparison between
and
De / cm-1
RCM = 2.57
1146.5
7024

18. Near Future Plans Detailed Investigations on the PES of the complex

19. Acknowledgement
This work was carried out at Murray State University and was supported by the Kentucky NSF EPSCoR Funding (RSF )

20. Thank you for your attention