frontier orbitals

frontier orbitals

[frən¦tir ′ȯr·bə·təlz]
(physical chemistry)
Orbitals of two molecules that are spatially arranged so that a significant amount of overlap occurs between them.
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References in periodicals archive ?
The coefficients of frontier orbitals, molecular electrostatic potential (MEP) and reactivity indices were also calculated by adopting B3LYP/6-31G (d, p) method.
In molecular interactions mainly, frontier orbitals (HOMO/LUMO) participate.
However, predicting the new values of the energies of the frontier orbitals is not possible with these two approaches.
The frontier orbitals delocalization observed for the copolymers studied here can be understood by analyzing the interactions between orbitals of the monomers of each copolymer.
The authors found that the frontier orbitals of the copolymers were delocalized throughout the copolymer chain, but the bond length alternation (BLA) behaves differently compared to that of the homopolymers, which causes a nonlinear relationship between the optical properties of the copolymers in relation to the constituents proportion.
As for the influence of a LC functional on the energies of the frontier orbital energies, McCormick et al.
In spite of these differences, calculated geometric parameters represent a good agreement and they are the basis for calculating other parameters, such as frontier orbitals and energy, and molecular electrostatic potential.
Table-2: Total energy and frontier orbitals energies.
Frontier orbital energy, energy gap and molecular total energy are shown in Table-2.

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