Wafaa Fawzy Murray State University (MSU)

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Presentation transcript:

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

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, 4385-4390 1J. Mathias Weber,Jude A. Kelley, William H. Robertson, and Mark A. Johnson, JCP 114, 2698 (2001) Disagreement

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

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

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

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

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

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, 852-8529

Jaccobi Coordinates of the Complex

Result of Full Geometry Optimization RCM = 2.57

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

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

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

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

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

Near Future Plans Detailed Investigations on the PES of the complex

Acknowledgement This work was carried out at Murray State University and was supported by the Kentucky NSF EPSCoR Funding (RSF-040-08)

Thank you for your attention