Understanding the structure of complex multidimensional wave functions. A case study of excited vibrational states of ammonia

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F21%3A00554622" target="_blank" >RIV/68378271:_____/21:00554622 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1063/5.0043946" target="_blank" >https://doi.org/10.1063/5.0043946</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/5.0043946" target="_blank" >10.1063/5.0043946</a>

Result language
angličtina
Original language name
Understanding the structure of complex multidimensional wave functions. A case study of excited vibrational states of ammonia
Original language description
Generalization of an earlier reduced-density-matrix-based vibrational assignment algorithm is given, applicable for systems exhibiting both large-amplitude motions, including tunneling, and degenerate vibrational modes. The algorithm developed is used to study the structure of the excited vibrational wave functions of the ammonia molecule, 14NH3. Characterization of the complex dynamics of systems with several degenerate vibrations requires reconsidering the traditional degenerate-mode description given by vibrational angular momentum quantum numbers and switching to a symmetry-based approach that directly predicts state degeneracy and uncovers relations between degenerate modes.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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