An approximate method for calculating transfer integrals based on the ZINDO Hamiltonian
By James Kirkpatrick. 2006
192 citations recorded by the source corpus.
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
Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry
View Paper: https://www.semanticscholar.org/paper/150df70c963b64e2651cf75227fc04bfca40b4ea
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In Atomic and Molecular Physics, and Optics
In Physical and Theoretical Chemistry
Citations in the corpus
- Introduction to liquid crystals (2018, methodology): “Electronic coupling elements can be evaluated using semiempirical [39,40] or more accurate projection [41] methods.”