Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept
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چکیده
منابع مشابه
Valence Virtual Orbitals: An Unambiguous ab Initio Quantification of the LUMO Concept.
UNLABELLED Many chemical concepts hinge on the notion of an orbital called the lowest unoccupied molecular orbital, or LUMO. This hypothetical orbital and the much more concrete highest occupied molecular orbital (HOMO) constitute the two "frontier orbitals", which rationalize a great deal of chemistry. A viable LUMO candidate should have a sensible energy value, a realistic shape with amplitud...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2015
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.5b06893