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A Quantum Leap Into the Future of Chemistry
What’s New in Q-Chem
Couplings for Electron Transfer/Excitation Energy Transfer
Developers: Zhi-Qiang You, Chao-Ping Hsu
To calculate the electronic couplings for electron transfer (ET) and excitation energy transfer (EET). For
ET, we have implemented the generalized Mulliken-Hush (GMH) and the fragment charge difference
(FCD) schemes. We have also developed fragment excitation difference (FED) and fragment spin
difference (FSD) schemes for singlet and triplet EETs, respectively. These schemes use linear combination
of two excited states to form the diabatic states, which are charge, excitation, or spin localized states for
ET, singlet or triplet EETs. The coupling values are calculated as the off-diagonal Hamiltonian matrix
element between the two diabatic states. These schemes can be applied to many generally different
cases, including both intermolecular and intramolecular ET/EET, regardless of their symmetry. For more
information on how to use this feature, refer to the Q-Chem Manual, Section 10.17.1.1.
The calculated singlet and triplet EET couplings
between zinc(II)-porphyrin (ZnP) and free-base
porphyrin (HP) separated by different numbers of
p-phenyleneethynylene units as the linking bridge.
The FED and FSD methods are used for SEET and
TEET couplings, respectively. The calculations
were performed using HF-CIS with 6-31G* basis
sets.
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The Design Center, Suite 690 • 5001 Baum Boulevard • Pittsburgh, Pennsylvania 15213 • United States of America
Telephone: (412) 687-0695 • Facsimile: (412) 687-0698 • E-Mail: [email protected]
Website: http://www.q-chem.com
A Quantum Leap Into the Future of Chemistry
What’s New in Q-Chem
Couplings for Electron Transfer/Excitation Energy Transfer (continued)
Publication:
C.-P. Hsu, Z.-Q. You, H.-C. Chen, “Characterization of the Short-Range
Couplings in Excitation Energy Transfer”
J. Phys. Chem. C. 112, 1204 (2008)
C.-P. Hsu, Z.-Q. You “The fragment spin difference scheme for triplet-triplet
energy transfer coupling”
J. Chem. Phys. 133, 074105 (2010)
Chao-Ping Hsu
More sources of information on the GMH and FCD schemes:
R. J. Cave, M. D. Newton “Generalization of the Mulliken-Hush treatment
for the calculation of electron transfer matrix elements”
Chem. Phys. Lett. 249, 15 (1996)
A. A. Voityuk, N. Rösch “Fragment charge difference method for estimating
donor--acceptor electronic coupling: Application to DNA pi-stacks ”
J. Chem. Phys. 117, 5607 (2002)
Zhi-Qiang You
For more information on how to use this feature, refer to the Q-Chem Manual,
Section 10.17.1.1.
For see more new features, visit:
www.q-chem.com/whatsNew4.html
Page 2 of 2
The Design Center, Suite 690 • 5001 Baum Boulevard • Pittsburgh, Pennsylvania 15213 • United States of America
Telephone: (412) 687-0695 • Facsimile: (412) 687-0698 • E-Mail: [email protected]
Website: http://www.q-chem.com