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Full-electron calculation of effective electronic couplings and excitation energies of charge transfer states: Application to hole transfer in DNA -stacks
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10.1063/1.3232007
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Affiliations:
1 Department of Chemistry and Center for Molecular Modeling, University of Pennsylvania, 231 South 34th Street, Philadelphia, Pennsylvania 19104-6323, USA
a) Electronic addresses: migliore@seas.upenn.edu and agostino.migliore@unimore.it. Tel.: 1-215-898-7058. FAX: 1-215-573-6233.
J. Chem. Phys. 131, 114113 (2009)
/content/aip/journal/jcp/131/11/10.1063/1.3232007
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/11/10.1063/1.3232007

## Figures

FIG. 1.

Cross section of the energy profile for the initial electronic state and the final electronic state of a typical ET reaction. The solid curves represent the adiabatic states, while the dashed lines describe the diabatic states. and denote the equilibrium nuclear coordinates of and , respectively. is the transition state coordinate, corresponding to the lowest energy on the crossing seam surface. The reorganization energy is also indicated.

## Tables

Table I.

Upper panel: Relevant quantities for the base stack from regular B-DNA (the DFT values of this work use the BHH hybrid functional; coordinates are taken from Ref. 26), calculated in this work using both the TP and CDFT diabatic states, and different atomic basis sets. All the energy quantities are given in eV. The vertical excitation energy and the transfer integral are computed through the rightmost term of Eqs. (5) and (12), respectively. The approximate estimates of the transfer integral by means of Eq. (11), using both the and parameters, and the quantities and are also tabulated for the TP states. Center panel: the values of , , and from Ref. 25 are reported for comparison. Bottom panel: HF and post-HF values of , , and the transition dipole moment (in a.u.) from Ref. 26.

Table II.

Upper panel: Adiabatic excitation energy , effective electronic coupling , overlap between the diabatic electronic states , approximate estimates of from Eq. (11) with both the (Ref. 87) and coefficients, for a GG base stack from regular B-DNA, calculated in this work using the BHH functional. Second panel: Values of , (in parentheses), and from Ref. 25 reported for comparison. Third panel: and (in parentheses) values from Ref. 88. Bottom panel: HF and post-HF values of , , and transition dipole moment (in a.u.) from Ref. 26. Coordinates are taken from Ref. 26.

/content/aip/journal/jcp/131/11/10.1063/1.3232007
2009-09-21
2014-04-20

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