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The v4 = 1 and v4 = 2 rovibrational levels of PF3 revisited: New solutions for old topics
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SYSNO ASEP 0453600 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název The v4 = 1 and v4 = 2 rovibrational levels of PF3 revisited: New solutions for old topics Tvůrce(i) Ceausu-Velcescu, A. (FR)
Pracna, Petr (UFCH-W)
Breidung, J. (DE)
Thiel, W. (DE)
Badaoui, M. (MA)Zdroj.dok. Journal of Molecular Spectroscopy. - : Elsevier - ISSN 0022-2852
Roč. 316, OCT 2015 (2015), s. 11-21Poč.str. 11 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova Phosphorus trifluoride ; High-resolution IR spectroscopy ; Hot bands Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Institucionální podpora UFCH-W - RVO:61388955 UT WOS 000361644200002 DOI 10.1016/j.jms.2015.07.004 Anotace The high-resolution infrared spectra of trifluorophosphine (PF3) were reinvestigated in the ν4 fundamental region near 350 cm−1, and around 690 cm−1, with the aim to provide a necessary reassignment of the 2±2 sublevel of the v4 = 2 overtone level. The present paper reports on the first complete study of both sublevels of v4 = 2 (of A1 and E symmetry, corresponding to l4 = 0 and ±2, respectively), through the high-resolution analysis of the overtone View the MathML source2ν40 band and the View the MathML source2ν4±2-ν4±1 hot band. The assignments of the latter were corrected and extended, spanning the rotational states J <= 82 and −80 <= K´´ · ΔK <= 48. These new infrared assignments in the v4 = 2 state were combined with accurate infrared, radiofrequency, centimeter-, millimeter- and submillimeter-wave data of the v4 = 1 level (Thiessen et al., 2000), together with rotational data in the ground vibrational state (Cotti et al., 1995), in a simultaneous fit. The existence of resonance crossings due to a Δk = ±1, Δl = ±2 l-type resonance in the v4 = 1 state, which generated perturbation-allowed transitions, provided independent values of the C4 and Cζ4 constants. Combining these rotational transitions with the wavenumbers of the ν4 fundamental band enabled us to determine accurately the C0 axial ground state constant. Moreover, the assignment of a few, very weak rRK transitions in the View the MathML source2ν4-2 overtone band and their inclusion in the global least-squares fit allowed also the first accurate experimental determination of View the MathML sourceDK0. The obtained results are (in cm−1): C0 = 0.159970241(29) and View the MathML sourceDK0=1.80457(49) × 10−7.
Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2016
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