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On the determination of effective one-electron Hamiltonians to be used for studying large molecules (1994)

Couty, M. ; Lévy, B.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 52 (1994), S. 59-70

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: We studied the possibility of defining a one-electron effective Hamiltonian in the form of a Hückel-type matrix, taking into account the effect of the environment of the atoms in different molecules (the E2HT). It is found that the appropriate basis set in which this Hamiltonian is defined can be determined by using diatomic fragments. Concerning the matrix elements themselves, the appropriate information can be taken in fragments with a size similar to that of ethane. © 1994 John Wiley & Sons, Inc.

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560520107

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