Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes
نویسندگان
چکیده
منابع مشابه
Frontier Hyhrid Orbitals . I . Principles *
The purpose of the present paper is to describe a method, in quantitative sense, of discussing the isolobal analogy of fragments (or molecules) proposed by Hoffmann. The »Frontier Hybrid Orbitals (FHO)« are used to represent the directional, fronti er orbitals of the central atom, which have the same meaning as the »lobes« involved in the concept of isolobal analogy. The calculatio n of Frontie...
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I am most deeply appreciative of the 1966 Nobel prize for chemistry awarded for "fundamental work concerning chemical bonds and the electronic structure of molecules by the molecular-orbital method". In the title of my lecture I have added the work spectroscopy, since it was a study of molecular spec-troscopy which pointed the way toward molecular orbitals. I think it is appropriate also to rem...
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ژورنال
عنوان ژورنال: CHIMIA International Journal for Chemistry
سال: 2017
ISSN: 0009-4293
DOI: 10.2533/chimia.2017.170