H2+
This combination of wavefunctions generates a shape that has a positive peak at each nucleus.
What is constructive LCAO?
This integral is required to always equal 1.
This is the physics-based reason why the destructive LCAO MO has a higher energy than the constructive LCAO MO.
What is a node/reduced electron density between the nuclei?
This combination of wavefunctions generates a positive peak at one nucleus, a negative peak at the other nucleus, and a node in-between.
What is destructive LCAO?
This is the integral of two atomic orbitals, one centered on nucleus A and the other on nucleus B.
What is the overlap integral?
The electron in H2+ spends some time with both nuclei and generates attraction, but the nuclei always repel each other, which is why this type of physics predicts instability of molecules.
What is classical mechanics?
This is described by 1/R in the Hamiltonian for H2+.
What is internuclear repulsion?
This integral uses the atomic orbital of nucleus A with the operator for electronic attraction to nucleus B (and internuclear repulsion).
What is the Coulomb integral?
Electrons in an MO diagram are usually thought of as belonging to one of these three categories.
What are bonding, antibonding, and nonbonding?
This is the number of kinetic energy terms in the H2+ Hamiltonian.
What is 1?
This integral defies classical mechanical interpretation, as it uses both 1sA and 1sB to make an "operator sandwich" and therefore cannot be thought of as probability.
What is the exchange integral?
This is the formula for bond order.
What is 1/2(bonding - antibonding)?
This is the term in the H2+ Hamiltonian that determines the Coulombic attraction of the electron to nucleus A.
This is the energy value, in hartrees, for the integral of 1sA(-1/2 del-squared - 1/rA)1sA.
What is 0.5 hartree?
This integral is the primary reason that the 1s orbitals in a hydrogen molecule (H2) strongly interfere, but they don't in a dilithium molecule (Li2).
What is the overlap integral?