Quasi-diabatic basis versus fixed electronic states in molecular systems
Carver Mead
Abstract
Open-access reader
Carver Mead
Abstract
Open-access reader
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.
Key concepts: Diabatic, Basis (linear algebra), Born–Oppenheimer approximation, Statistical physics, Electronic structure, Physics, Mathematics, Quantum mechanics