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A potential energy surface for H3' is determined by adjusting II parameters from the ab initio surface of Lie andfrye. The surface is determined by successive refinements using variational calculations to reproduce the experimental data. Predictions for the fundamental frequencies using this potential are good for D3'but poor for the mixed isotopomers H2D+ and D2H", It is suggested these errors are due to the breakdown of the Born-Oppenheimer approximation.
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Bianca M. Dinelli et al- A Spectroscopically Determined Potential Energy Surface for H3^+
A potential energy surface for H3' is determined by adjusting II parameters from the ab initio surface of Lie andfrye. The surface is determined by successive refinements using variational calculations to reproduce the experimental data. Predictions for the fundamental frequencies using this potential are good for D3'but poor for the mixed isotopomers H2D+ and D2H", It is suggested these errors are due to the breakdown of the Born-Oppenheimer approximation.
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A potential energy surface for H3' is determined by adjusting II parameters from the ab initio surface of Lie andfrye. The surface is determined by successive refinements using variational calculations to reproduce the experimental data. Predictions for the fundamental frequencies using this potential are good for D3'but poor for the mixed isotopomers H2D+ and D2H", It is suggested these errors are due to the breakdown of the Born-Oppenheimer approximation.
Copyright:
Attribution Non-Commercial (BY-NC)
Verfügbare Formate
Als PDF, TXT herunterladen oder online auf Scribd lesen