HOMO−LUMO Gap as an Index of Molecular Size and Structure for Polycyclic Aromatic Hydrocarbons (PAHs) and Asphaltenes: A Theoretical Study. I

By Y. Ruiz-Morales. 2002

384 citations recorded by the source corpus.

Subfields: Analytical Chemistry, Mechanics of Materials, Nuclear and High Energy Physics

View Paper: https://www.semanticscholar.org/paper/2920bf5533c1247a556cb131eed0663e837f4e51

Citations in the corpus

• Note on the HOMO-LUMO Index of Graphs ∗ (2013, neutral): “For conjugated hydrocarbons possessing n conjugated carbon atoms, the total π-electron energy (in the ground state) is expressed in terms of graph eigenvalues as E = ⎧⎪⎪⎪⎪⎪⎪⎪⎨ ⎪⎪⎪⎪⎪⎪⎪⎩ 2 n/2∑ i=1 λi if n is even 2 (n−1)/2∑ i=1 λi + λ(n+1)/2 if n is odd .”