Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation

Molecular Orbital Energy Diagrams

Overview of Molecular Orbital Theory

The optimal arousal theory suggests that performance is maximized when an individual experiences a moderate level of arousal. This theory is closely tied to the Yerkes-Dodson law, which illustrates an inverted U-shaped relationship between arousal and performance. The law, formulated by psychologists Robert Yerkes and John Dodson, implies an ideal arousal level for optimal performance, and deviations from this level can lead to declines in effectiveness.
Inverted U-Shaped Performance Curve
The...

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...