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• W2801684895 abstract "A vector-based representation of the chemical bond is introduced that we refer to as the bond-path frame-work set = $mathbb{B} = {p, q, r}$, where $p$, $q$ and $r$ represent three paths with corresponding eigenvector-following path lengths $mathbb{H}^{*},mathbb{H}$ and the familiar quantum theory of atoms in molecules (QTAIM) bond-path length. The eigenvector-following path lengths $mathbb{H}^{*}$ and $mathbb{H}$ are constructed along the bond-path from the $underline{mathbf{mathit{e}}}_{1}$ and $underline{mathbf{mathit{e}}}_{2}$ Hessian eigenvectors respectively, which correspond to the least and most preferred directions of charge density accumulation. In particular, the paths $p$ and $q$ provide a vector representation of the scalar QTAIM ellipticity {epsilon}. The bond-path frame-work set $mathbb{B}$ is applied to the excited state deactivation of fulvene that involves distortions along various intramolecular degrees of freedom, such as the bond stretching/compression of bond length alternation (BLA) and bond torsion distortions. We find that the $mathbb{H}^{*}$ and $mathbb{H}$ lengths can differentiate between the ground and excited electronic states, in contrast to the QTAIM bond-path length. In particular, the eigenvector-following path lengths $mathbb{H}^{*}$ and $mathbb{H}$ are found to be shorter for the excited state than the ground state for both the BLA and bond torsion distortions indicating that distortions resulting in lower $mathbb{H}^{*}$ and $mathbb{H}$ values are easier to perform." @default.
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• W2801684895 date "2018-04-03" @default.
• W2801684895 modified "2023-10-06" @default.
• W2801684895 title "Next-Generation Quantum Theory of Atoms in Molecules for the Ground and Excited States of Fulvene" @default.
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