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Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization

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Second-order, two-electron Dyson propagator theory: Comparisons for vertical double ionization potentials.

T Ida¹, J V Ortiz

¹Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849-5312, USA. ida_t@wriron1.s.kanazawa-u.ac.jp

The Journal of Chemical Physics

|December 3, 2008

Summary

This summary is machine-generated.

The shifted-denominator (SD2) approximation improves calculations of double ionization potentials (DIPs) for molecules. This method shows good agreement with experimental data and other theoretical predictions.

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Area of Science:

Quantum chemistry
Theoretical chemistry
Computational physics

Background:

Calculating molecular ionization potentials is crucial for understanding chemical reactions.
Accurate theoretical methods are needed to predict these properties.

Purpose of the Study:

To derive and apply a new approximation for the Dyson propagator.
To evaluate the accuracy of the shifted-denominator (SD2) approximation for double ionization potentials (DIPs).

Main Methods:

Utilizing superoperator theory with a spin-adapted formulation.
Developing the shifted-denominator (SD2) approximation to include ladder diagrams.
Calculating vertical double ionization potentials (DIPs) for closed-shell molecules.

Main Results:

The SD2 approximation demonstrates advantages over other methods.
Calculated DIPs show good agreement with experimental values.
The average absolute discrepancy for 36 doubly ionized states was 0.26 eV when compared to equation-of-motion, coupled-cluster predictions.

Conclusions:

The SD2 approximation is a reliable method for calculating molecular DIPs.
This approach offers improved accuracy for theoretical chemistry predictions.