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Sarka, János, Poirier, Bill, Szalay, Viktor, Császár, Attila G. (2021) On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 250. 119164 doi:10.1016/j.saa.2020.119164

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Reference TypeJournal (article/letter/editorial)
TitleOn neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3
JournalSpectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
AuthorsSarka, JánosAuthor
Poirier, BillAuthor
Szalay, ViktorAuthor
Császár, Attila G.Author
Year2021 (April)Volume250
PublisherElsevier BV
DOIdoi:10.1016/j.saa.2020.119164Search in ResearchGate
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Mindat Ref. ID16403045Long-form Identifiermindat:1:5:16403045:9
GUID0
Full ReferenceSarka, János, Poirier, Bill, Szalay, Viktor, Császár, Attila G. (2021) On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 250. 119164 doi:10.1016/j.saa.2020.119164
Plain TextSarka, János, Poirier, Bill, Szalay, Viktor, Császár, Attila G. (2021) On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: Considerations of symmetry, accuracy, and simplicity. II. Case studies for H2O isotopologues, H3+, O3, and NH3. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 250. 119164 doi:10.1016/j.saa.2020.119164
In(2021) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy Vol. 250. Elsevier BV

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Sarka, János, Poirier, Bill, Szalay, Viktor, Császár, Attila G. (2020) On neglecting Coriolis and related couplings in first-principles rovibrational spectroscopy: considerations of symmetry, accuracy, and simplicity. Scientific Reports, 10. doi:10.1038/s41598-020-60971-x
Jaquet, Ralph (2002) First-principles rovibrational analysis of the H3+-molecule. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 58 (4) 691-725 doi:10.1016/s1386-1425(01)00665-5
Kassayová, Miroslava, Jiménez-Redondo, Miguel, Sarka, János, Dohnal, Petr, Glosík, Juraj, Caselli, Paola, Jusko, Pavol (2025) Rovibrational overtone and combination bands of the HCNH＋ ion. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 337. doi:10.1016/j.saa.2025.126040
Sarka, János, Fábri, Csaba, Szidarovszky, Tamás, Császár, Attila G., Lin, Zhou, McCoy, Anne B. (2015) Modelling rotations, vibrations, and rovibrational couplings in astructural molecules – a case study based on the H+5 molecular ion. Molecular Physics, 113. 1873-1883 doi:10.1080/00268976.2015.1020074
Császár, Attila G (2002) Preface. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 58 (4) 599-600 doi:10.1016/s1386-1425(01)00659-x
Šmydke, Jan, Fábri, Csaba, Sarka, János, Császár, Attila G. (2019) Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues. Physical Chemistry Chemical Physics, 21 (7). 3453-3472 doi:10.1039/c8cp04672g
Sarka, János, Császár, Attila G., Mátyus, Edit (2017) Rovibrational quantum dynamical computations for deuterated isotopologues of the methane–water dimer. Physical Chemistry Chemical Physics, 19 (23). 15335-15345 doi:10.1039/c7cp02061a
Fábri, Csaba, Mátyus, Edit, Császár, Attila G. (2014) Numerically constructed internal-coordinate Hamiltonian with Eckart embedding and its application for the inversion tunneling of ammonia. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 119. 84-89 doi:10.1016/j.saa.2013.03.090
Császár, Attila G., Mills, Ian M. (1997) Vibrational energy levels of water. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 53 (8) 1101-1122 doi:10.1016/s1386-1425(97)00020-6
Liu, Lekun, Gao, Hongwei (2012) First principles study on the molecular structure and vibrational spectra of ketoprofen. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 97. 329-339 doi:10.1016/j.saa.2012.06.021
Sarka, János, Lauvergnat, David, Brites, Vincent, Császár, Attila G., Léonard, Celine (2016) Rovibrational energy levels of the F−(H2O) and F−(D2O) complexes. Physical Chemistry Chemical Physics, 18 (26). 17678-17690 doi:10.1039/c6cp02874h
 
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