An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian
Publication type: Journal Article
Publication date: 2007-05-09
scimago Q3
wos Q2
SJR: 0.384
CiteScore: 4.8
Impact factor: 2.0
ISSN: 00207608, 1097461X
Physical and Theoretical Chemistry
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Abstract
In this article, we discuss a method for calculating transfer integrals for pairs of molecules based on Zerner's Independent Neglect of Differential Overlap Hamiltonian which requires only a single self-consistent field calculation on an isolated molecule to be performed to determine the transfer integral for a pair of molecules. This method is compared with results obtained by projection of the pair of molecules' molecular orbitals onto the vector space defined by the molecular orbitals of each isolated molecule. The two methods are found to be in good agreement using three compounds as model systems: pentacene, ethylene, and hexabenzocoronene. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
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180
Total citations:
180
Citations from 2025:
7
(3.89%)
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Kirkpatrick J. An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian // International Journal of Quantum Chemistry. 2007. Vol. 108. No. 1. pp. 51-56.
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Kirkpatrick J. An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian // International Journal of Quantum Chemistry. 2007. Vol. 108. No. 1. pp. 51-56.
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TY - JOUR
DO - 10.1002/qua.21378
UR - https://doi.org/10.1002/qua.21378
TI - An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian
T2 - International Journal of Quantum Chemistry
AU - Kirkpatrick, James
PY - 2007
DA - 2007/05/09
PB - Wiley
SP - 51-56
IS - 1
VL - 108
SN - 0020-7608
SN - 1097-461X
ER -
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BibTex (up to 50 authors)
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@article{2007_Kirkpatrick,
author = {James Kirkpatrick},
title = {An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian},
journal = {International Journal of Quantum Chemistry},
year = {2007},
volume = {108},
publisher = {Wiley},
month = {may},
url = {https://doi.org/10.1002/qua.21378},
number = {1},
pages = {51--56},
doi = {10.1002/qua.21378}
}
Cite this
MLA
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Kirkpatrick, James. “An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian.” International Journal of Quantum Chemistry, vol. 108, no. 1, May. 2007, pp. 51-56. https://doi.org/10.1002/qua.21378.