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The Born-Oppenheimer Approximation and its Breakdown Nonadiabatic Processes

The Born-Oppenheimer Approximation and its Breakdown Nonadiabatic Processes [Pg.85]

The time-independent Schrodinger equation for a molecule with N nuclei [Pg.85]

the nuclear and electronic parts are separated, and solving the electronic Schrodinger equation provides the electronic eigenfunctions [Pg.85]

Inserting the electronic solution back into the Schrodinger equation for the whole system, Eq. [1], and neglecting the effect of the nuclear kinetic energy operator on the electronic wavefunction, v[/j, gives [Pg.85]

Solving Eqs. [4] and [5] is the task of theoretical chemistry. Electronic structure methods capable of solving the electronic problem have progressed enormously during the past 40 years and standardized computational models have emerged. John Pople received the Nobel Prize for Chemistry in 1998 for being one of the pioneers of this evolution. Solution of the electronic part of the Hamiltonian provides structures, reaction paths and transition [Pg.85]




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Approximation breakdown

Born approximation

Born-Oppenheimer approximation

Born-Oppenheimer approximation breakdown

Born-Oppenheimer approximation, and

Born-Oppenheimer breakdown

Nonadiabatic processes

Oppenheimer approximation

The Approximations

The Born-Oppenheimer Approximation

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