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http://dx.doi.org/10.18419/opus-13432
Autor(en): | Schneider, Moritz Rauhut, Guntram |
Titel: | Quantum chemical rovibrational analysis of aminoborane and its isotopologues |
Erscheinungsdatum: | 2022 |
Dokumentart: | Zeitschriftenartikel |
Seiten: | 298-306 |
Erschienen in: | Journal of computational chemistry 44 (2023), S. 298-306 |
URI: | http://nbn-resolving.de/urn:nbn:de:bsz:93-opus-ds-134510 http://elib.uni-stuttgart.de/handle/11682/13451 http://dx.doi.org/10.18419/opus-13432 |
ISSN: | 1096-987X 0192-8651 |
Zusammenfassung: | Aminoborane, H2NBH2 and its isotopologues, H2N10BH2, D2NBD2, and D2N10BD2, have been studied by high‐level ab initio methods. All calculations rely on multidimensional potential energy surfaces and dipole moment surfaces including high‐order mode coupling terms, which have been obtained from electronic structure calculations at the level of explicitly correlated coupled‐cluster theory, CCSD(T)‐F12, or the distinguishable cluster approximation, DCSD. Subsequent vibrational structure calculations based on second‐order vibrational perturbation theory, VPT2, and vibrational configuration interaction theory, VCI, were used to determine rotational constants, centrifugal distortion constants, vibrationally averaged geometrical parameters and (an)harmonic vibrational frequencies. The impact of core‐correlation effects is discussed in detail. Rovibrational VCI calculations were used to simulate the gas phase spectra of these species and an in‐depth analysis of the ν7 band of aminoborane is provided. Color‐coding is used to reveal the identity of the individual progressions of the rovibrational transitions for this particular mode. |
Enthalten in den Sammlungen: | 03 Fakultät Chemie |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
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JCC_JCC26893.pdf | 2,07 MB | Adobe PDF | Öffnen/Anzeigen |
Diese Ressource wurde unter folgender Copyright-Bestimmung veröffentlicht: Lizenz von Creative Commons