Born Oppenheimer Approximation
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High Quality Content by WIKIPEDIA articles! In quantum chemistry, the computation of the energy and wavefunction of an average-size molecule is a formidable task that is alleviated by the Born Oppenheimer (BO) approximation. For instance the benzene molecule consists of 12 nuclei and 42 electrons. The time independent Schrödinger equation, which must be solved to obtain the energy and molecular wavefunction of this molecule, is a partial differential eigenvalue equation in 162 variables the spatial coordinates of the electrons and the nuclei. The BO approximation makes it possible to compute…mehr

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High Quality Content by WIKIPEDIA articles! In quantum chemistry, the computation of the energy and wavefunction of an average-size molecule is a formidable task that is alleviated by the Born Oppenheimer (BO) approximation. For instance the benzene molecule consists of 12 nuclei and 42 electrons. The time independent Schrödinger equation, which must be solved to obtain the energy and molecular wavefunction of this molecule, is a partial differential eigenvalue equation in 162 variables the spatial coordinates of the electrons and the nuclei. The BO approximation makes it possible to compute the wavefunction in two less formidable, consecutive steps. This approximation was proposed in the early days of quantum mechanics by Born and Oppenheimer (1927) and is still indispensable in quantum chemistry. In basic terms, it allows the wavefunction of a molecule to be broken into its electronic and nuclear (vibrational, rotational) components.