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Comparative study of perturbative methods for computing electron transfer tunneling matrix elements with a

Antonios Teklos¹, Spiros S Skourtis

¹Department of Physics, University of Cyprus, P.O. Box 20537, Nicosia 1678, Cyprus.

The Journal of Chemical Physics

|January 4, 2007

Summary

This study compares two Lowdin projection methods for calculating electron transfer reactions. The method using the overlap matrix (S) shows better convergence, particularly for diffuse basis sets in strong coupling scenarios.

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Area of Science:

Quantum chemistry
Theoretical chemistry
Chemical physics

Background:

Electron transfer reactions are fundamental in chemistry and biology.
Calculating tunneling matrix elements is crucial for understanding these reactions.
The Lowdin projection-iteration technique is a method used for these calculations.

Purpose of the Study:

To compare the convergence properties of two Lowdin projection methods.
To evaluate the performance of projected Hamiltonians with and without the overlap matrix (S).
To determine the optimal method for computing tunneling matrix elements in bridge-mediated electron transfer.

Main Methods:

Utilized the Lowdin projection-iteration technique with a nonorthogonal basis set.
Compared two Lowdin projections: one with the overlap matrix (S) and one with its inverse (S-1).
Performed ab initio Hartree-Fock calculations on various molecules using different basis sets.

Main Results:

The projected Hamiltonian containing the overlap matrix (S) demonstrated superior convergence properties.
This improved convergence was particularly evident for Gaussian-type basis sets, especially diffuse ones.
The strong coupling limit also favored the projected Hamiltonian with S.

Conclusions:

The Lowdin projection method incorporating the overlap matrix (S) is more effective for computing tunneling matrix elements.
This finding is significant for calculations involving excited states and anionic electron transfer, where diffuse basis sets are common.