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...[Molecular Hamiltonian#Clamped nucleus (electronic) Hamiltonian|electronic molecular Hamiltonian]]. This is called determining the '''electronic structure''' of the molecul ...step can consist of solving the [[Schrödinger equation]] with the total [[molecular Hamiltonian]] in order to study the motion of molecules. Direct solution of the Schröd

{{r|Molecular Hamiltonian}}

...cules can be obtained by numerical determination of the eigenvalues of the molecular Hamiltonian, (i.e., by solution of the associated time-independent Schrödinger equatio ...their mechanical dimensions are so minute that they can be neglected. The molecular Hamiltonian is then a sum of several energy terms. The major ones are the [[Coulomb's

...''T''_nuc is subtracted from the total [[Molecular Hamiltonian|molecular Hamiltonian]]. In the remaining electronic Hamiltonian ''H''_elec the nuclear ...total (electrons and nuclei) ''exact'' non-relativistic, time-independent molecular Hamiltonian (from hereon the notation is shortened, nuc to n and elec to e):

...''') does not depend on '''F'''. It is an eigenfunction of the field-free molecular Hamiltonian ''H''₀. This function is not perturbed by ''V'', and is referred

...ucts of AOs, centered on different nuclei, and operators arising from the molecular Hamiltonian. Before 1970, when computers were still in their infancy, the computation o ...inciple]] which is based on the fact that the [[expectation value]] of the molecular Hamiltonian has a lower bound. An expectation value contains by definition the same wav

...[[wave function]]s with this energy would be [[eigenfunction]]s of the [[molecular Hamiltonian]]. When energy degeneracy of a molecular state would arise, the '''Jahn-Tel

...tic energy terms couple the vibrational with the rotational motions. See [[Molecular Hamiltonian#Watson's nuclear motion Hamiltonian|Watson's Hamiltonian]] for the explicit

...molecular effects is contained in a nonrelativistic energy operator, the [[molecular Hamiltonian]]. This operator consists only of kinetic energies and Coulomb interactions