The Quantistic Approach Molecular Orbital MO Theory

The fundamental equation of quantum mechanics is the time-dependent Schro-dinger equation [Pg.2]

After normalization of the wavefunction, multiplying on the left by i j (a), and integrating over all space, one gets the expectation value of the electronic energy [Pg.2]

A hydrogen atom consists of a nucleus of unit positive charge and one electron. The quantum mechanical equation for a hydrogen atom is [1] [Pg.2]

For a polyatomic molecule, nuclei are considered motionless, because the motion of electrons is on a much faster timescale than the motion of nuclei (the Born-Oppenheimer approximation). The corresponding Hamiltonian is [Pg.2]

Solution of the Schrodinger equation provides two main pieces of information the total electronic energy of the system (the repulsion energy between motionless nuclei can be simply calculated by a Coulomb sum), and the wavefunction F(x, y, z, t), which in turn gives the electron density g(x,y,z) and a formal answer to the question where are the electrons , because the quantity [Pg.3]

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