ArticleACS omega2022
Neglected Importance of Anharmonicity in Quantifying the Renner-Teller Effect.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
1 author.
Funding
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Abstract
Linear molecules in degenerate electronic states are influenced by the Renner-Teller (RT) effect. Currently the formula to quantify this vibronic interaction only considers the harmonic term. However, such a harmonic formula cannot well describe molecules that have double-well potential along the bending coordinate. In this work, we propose a new formula to quantify the RT effect by explicitly including the anharmonic term. A sign function and a delta function are additionally included to distinguish different scenarios. It is mathematically proved that the new formula is capable of differentiating different degrees of RT splitting. Representative molecules of different types are calculated. According to the new formula, molecules experiencing a weak RT effect have a positive parameter smaller than 1. For those experiencing a medium RT effect, the parameter will be negative. For others experiencing a large RT effect, the parameter will be larger than 1.
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Registered trials
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