A uniform derivation of the self-consistent field equations in a finite basis set is presented.
Both restricted and unrestricted Hartree–Fock (HF) theory as well as various density …

The electronic structure of benzene is a battleground for competing viewpoints of electronic
structure, with valence bond theory localising electrons within superimposed resonance …

The ability to easily and reliably predict quantum interference (QI) behaviour would facilitate
the design of functional molecular wires with potential applications in switches, transistors …

Classification of bonds is essential for understanding and predicting the reactivity of
chemical compounds. This classification mainly manifests in the bond order and the …

This study examined the nature of the electronic structure of representative cross-conjugated
polyenes from a valence bond (VB) perspective. Our VBSCF calculations on a prototypical …

Reaction mechanisms include a description of both the nuclear and electronic
rearrangements along the energetically most favourable pathway. Extracting the nuclear …

In the present work, the electron density flows involved throughout the progress of the four
reaction pathways associated with the intramolecular [3+ 2] cycloaddition of cyclic nitrones Z …

Chemists routinely explicate molecular structures and chemical reactions in terms of the
propensities of semiclassical valence electrons (aka “Lewis dots”). Typically, the electrons …

We describe a practical algorithm for calculating NBO-based “resonance natural bond
orbitals”(RNBOs) that can accurately describe the localized bond shifts of a reactive …

Since the conception of the electron pair bond, Lewis structures have been used to illustrate
the electronic structure of a molecule in its ground state. But, for excited states, most …