Minimal variational H2+ and the LCAO method

The one-electron H2+ molecular ion in a small Gaussian basis: LCAO bonding and antibonding orbitals, bonding density, the Born-Oppenheimer potential curve, Gaussian-type orbital integrals, the Roothaan-Hall secular equation HC=SCE, and the shared electron pair.

Hund-Mulliken LCAO molecular orbitals of H2+: bonding and antibonding

Hund-Mulliken LCAO molecular orbitals of H2+: bonding and antibonding

Heitler-London’s insight: bonding vs. antibonding electron density

Heitler-London's insight: bonding vs. antibonding electron density

Born-Oppenheimer clamped-nuclei potential curve of H2+

Born-Oppenheimer clamped-nuclei potential curve of H2+

Boys’s Gaussian-type orbitals and the Gaussian product theorem

Boys's Gaussian-type orbitals and the Gaussian product theorem

Roothaan-Hall equations: solving HC = SCE in a finite basis

Roothaan-Hall equations: solving HC = SCE in a finite basis

Lewis’s shared electron pair: two opposite-spin electrons in one bonding orbital

Lewis's shared electron pair: two opposite-spin electrons in one bonding orbital