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Hückel Molecular Orbital Quantities of {X,Y}-Cyclacene Graphs Under Next-Nearest-Neighbour Approximations in Analytical Forms.

Hückel molecular orbital (HMO) quantities, viz., electron densities, charge densities, bond orders, free valences, total π-electron energies and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO–LUMO) or band gaps of {X,Y}-cyclacene graphs under next-nearest-neighbour (nnn...

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Publicado en:Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 74; no. 6; pp. 469 - 489
Autores principales: Ghosh, Tapanendu, Mondal, Swapnadeep, Mondal, Sukanya, Mandal, Bholanath
Formato: Artículo
Publicado: De Gruyter Jun2019
Materias:
Hückel molecular orbitals
Electron density
Molecular orbitals
Strain energy
Density of states
Acceso en línea:Ver este registro en EBSCOhost