Inverse strategies for molecular design

Journal of Physical Chemistry

Volumn 100, Issue 25, 1996, Pages 10595-10599

  Kuhn, Christoph ^a   Beratan, David N ^a  

^a UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33644957880     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960518i     Document Type: Article

References (34)

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10. Some areas in which inverse design strategies are being pursued include: (a) Caudill, L. F.; Rabitz, H.; Askar, A. Inverse Problems 1994, 10, 1099.
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18. For simplicity we discuss this design problem in the framework of an effective Hamiltonian theory, such as the tight-binding Hückel theory. Such semiempirical schemes write the diagonal and off-diagonal Hamiltonian elements as a function of atomic orbital properties and overlap integrals. As such, one can make a rough mapping from the "ideal" Hamiltonian onto "real" atoms and molecules. These schemes are described in: (a) Pople, J. A.; Beveredge, D. L. Approximate Molecular Orbital Theory; McGraw Hill: New York, 1970.
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26. Note that this factoring strategy is different from three-dimensional Euler angle strategies. Extension of the Euler strategy to higher dimensions is not directly performed.
27. In example 2 below, this strategy is straightforward because of the problem's ID nature. If the problem is 2D or 3D, the correspondence between wave functions and eigenvalues is not trivial; see: Courant, R.; Hilbert, D. Methods of Mathematical Physics; Interscience Publishers: New York, 1953; Vol. 2. This difficulty is avoided in the hybrid method of section II(c).
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