2013Journal of Physics Conference SeriesOpen access

Quasi-diabatic basis versus fixed electronic states in molecular systems

Carver Mead

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Abstract

We consider the use of quasi-diabatic bases to improve upon the Born-Oppenheimer approximation in molecular systems. In a nonrigorous, but still suggestive, manner, it is shown that, when the quasi-diabatic approximation is a good one, the use of "frozen" electronic states will often be equally good, or nearly so.

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We consider the use of quasi-diabatic bases to improve upon the Born-Oppenheimer approximation in molecular systems. In a nonrigorous, but still suggestive, manner, it is shown that, when the quasi-diabatic approximation is a good one, the use of "frozen" electronic states will often be equally good, or nearly so.

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Available abstract

We consider the use of quasi-diabatic bases to improve upon the Born-Oppenheimer approximation in molecular systems. In a nonrigorous, but still suggestive, manner, it is shown that, when the quasi-diabatic approximation is a good one, the use of "frozen" electronic states will often be equally good, or nearly so.

Key concepts: Diabatic, Basis (linear algebra), Born–Oppenheimer approximation, Statistical physics, Electronic structure, Physics, Mathematics, Quantum mechanics

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