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Abstract
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| The performance of a recently proposed method to efficiently calculate scar functions is analyzed in problems of chemical interest. An application to the computation of wave functions associated with barriers relevant for the LiNC?LiCN isomerization reaction is presented as an illustration. These scar functions also constitute excellent elements for basis sets suitable for quantum calculation of vibrational energy levels. To illustrate this efficiency a calculation of the LiNC/LiCN eigenfunctions is also presented. | |
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International
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Si |
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Congress
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Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science (BRITS16) |
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970 |
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Place
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Dresde (Alemania) |
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Reviewers
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Si |
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ISBN/ISSN
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0000-0000 |
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Start Date
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14/08/2016 |
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End Date
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19/08/2016 |
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From page
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0 |
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To page
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0 |
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