Search results for "Isotopologue"
showing 10 items of 38 documents
Breakdown of the Reduction of the Rovibrational Hamiltonian: The Case of S18O2F2
2009
Abstract The ground state rotational spectrum of the near-spherical top molecule S18O2F2 (sulfuryl fluoride) has been measured from 50 to 700 GHz. As for the parent isotopologue, S16O2F2 [K. Sarka, J. Demaison, L. Margules, I. Merke, N. Heineking, H. Burger, H. Ruland, J. Mol. Spectrosc. 200 (2000) 55–64], it was necessary to use a non-reduced Hamiltonian in order to obtain a satisfactory fit. It was possible to determine six quartic centrifugal distortion constants (instead of five for a standard asymmetric top) and five sextic constants (one of them not existing in the reduced Hamiltonian) could also be determined. This ground state level has also been analysed thanks to a tensorial forma…
ALMA observations of Molecules in Supernova 1987A
2017
AbstractSupernova (SN) 1987A has provided a unique opportunity to study how SN ejecta evolve in 30 years time scale. We report our ALMA spectral observations of SN 1987A, taken in 2014, 2015 and 2016, with detections of CO, 28SiO, HCO+ and SO, with weaker lines of 29SiO.We find a dip in the SiO line profiles, suggesting that the ejecta morphology is likely elongated. The difference of the CO and SiO line profiles is consistent with hydrodynamic simulations, which show that Rayleigh-Taylor instabilities causes mixing of gas, with heavier elements much more disturbed, making more elongated structure.Using 28SiO and its isotopologues, Si isotope ratios were estimated for the first time in SN 1…
The semi-experimental equilibrium structures of AlCCH and AlNC
2015
Abstract Based on experimental rotational constants available in the literature (Walker and Gerry, Chem. Phys. Lett. 278, 9 (1997); Walker et al., J. Mol. Spectrosc. 209, 178 (2001); Sun et al., Chem. Phys. Lett. 553, 11 (2012)) [14,17,19] for five isotopologues of AlCCH and three isotopologues of AlNC as well as quantum-chemical computations for the vibrational corrections to rotational constants, the semi-experimental structures of these two aluminum compounds are determined. These empirical equilibrium structures (AlCCH: r e (Al C) = 1.957 A, r e (C C) = 1.222 A, r e (C H) = 1.065 A; AlNC: r e (Al N) = 1.850 A, r e (N C) = 1.181 A) compare favorably with theoretical best-estimate structu…
PRECISE LABORATORY MEASUREMENTS OF TRANS-DCOOH AND TRANS-HCOOD FOR ASTROPHYSICAL OBSERVATIONS
2011
The rotational spectra of the mono-deuterated isotopologues of trans-formic acid, trans-DCOOH and trans-HCOOD, were investigated. In the millimeter- and submillimeter-wave frequency regions the Lamb-dip technique was exploited to obtain sub-Doppler resolution and to resolve the hyperfine structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hyperfine constants. The experimental determination was supported by high-level quantum-chemical calculations at the coupled-cluster level of theory using large atomic-orbital basis sets. The Lamb-dip measurements were also supplemented by THz Doppler- limited measurements in order to extend the…
THE HYPERFINE STRUCTURE of the ROTATIONAL SPECTRUM of HDO and ITS EXTENSION to the THz REGION: ACCURATE REST FREQUENCIES and SPECTROSCOPIC PARAMETERS…
2015
The rotational spectrum of the mono-deuterated isotopologue of water, HD16O, has been investigated in the millimeter- and submillimeter-wave frequency regions, up to 1.6 THz. The Lamb-dip technique has been exploited to obtain sub-Doppler resolution and to resolve the hyperfine (hf) structure due to the deuterium and hydrogen nuclei, thus enabling the accurate determination of the corresponding hf parameters. Their experimental determination has been supported by high-level quantum-chemical calculations. The Lamb-dip measurements have been supplemented by Doppler-limited measurements (weak high-J and high-frequency transitions) in order to extend the predictive capability of the available s…
The rotational spectrum of 17O2 up to the THz region
2016
Abstract The investigation of the pure rotational spectrum of the 17O2 isotopic species of molecular oxygen has been extended with respect to previous investigations to the submillimeter-wave region, from 230 GHz up to 1.06 THz. The resulting spectroscopic parameters, which have an accuracy comparable to that of the constants obtained from an updated isotopic invariant fit involving data for three electronic states and six isotopologues [Yu et al. High resolution spectral analysis of oxygen. IV. Energy levels, partition sums, bandconstants, RKR potentials, Franck–Condon factors involving the X 3 Σ g − , a 1 Δ g , and b 1 Σ g + states. J Chem Phys 2014;141:174302/1–12], permit the prediction…
High-resolution spectroscopy and analysis of the stretching dyad of osmium tetroxide
2011
Abstract OsO4 is a heavy tetrahedral molecule that may constitute a benchmark for quantum chemistry calculations. Its favorable spin statistics (due to the zero nuclear spin of oxygen atoms) is such that only A1 and A2 rovibrational levels are allowed, leading to a dense, but quite easily resolved spectrum. Most lines are single ones, instead of complex line clusters as in the case of other heavy spherical-tops like SF6, for instance. It is thus possible to fully assign and fit the spectrum and to obtain precise experimental effective molecular parameters. The strong ν 3 stretching fundamental has been studied a long time ago as an isolated band [McDowell RS, Radziemski LJ, Flicker H, Galbr…
MeCaSDa and ECaSDa: Methane and ethene calculated spectroscopic databases for the virtual atomic and molecular data centre
2013
Abstract Two spectroscopic relational databases, denoted MeCaSDa and ECaSDa, have been implemented for methane and ethene, and included in VAMDC (Virtual Atomic and Molecular Data Centre, http://portal.vamdc.eu/vamdc_portal/home.seam ). These databases collect calculated spectroscopic data from the accurate analyses previously performed for the electronic ground state of methane, ethene, and some of their isotopologues: 12CH4, 13CH4, and 12C2H4. Both infrared absorption and Raman scattering lines are included. The polyad structures are reported and the transitions are precisely described by their energy, their intensity and the full description of the lower and upper states involved in the …
Rotational spectra of CF+and13CF+: accurate rest frequencies and spectroscopic parameters
2010
Context. The astrophysical relevance of the fluoromethylidynium ion and its importance for the interstellar chemistry of fluorine motivated the present laboratory spectroscopic investigation of both 12 CF + and the corresponding 13 C-containing isotopologue, 13 CF + . Aims. This investigation has been carried out to provide accurate rest frequencies for future (radioastronomical) observations, to improve the accuracy of the values for the spectroscopic parameters available in the literature for CF + , and to provide them for the first time for 13 CF + . Methods. Rotational spectra of CF + and 13 CF + were recorded in the millimeter- and submillimeter-wave frequency ranges. Their investigati…
Rare isotopic species of hydrogen sulfide: the rotational spectrum of H236S
2014
The rotational spectrum of the 36 S-bearing isotopologue of hydrogen sulfide (H2S) has been investigated for the first time in the 167 GHz−1.6 THz frequency range, thus providing an accurate and reliable set of spectroscopic parameters. The experimental investigation was backed up by state-of-the-art quantum-chemical calculations, which also allowed us to demonstrate the incorrectness of the previously reported spectroscopic constants. The present results are of suitable accuracy to attempt the astrophysical detection of the isotopic species under consideration. Finally, reliable predictions for the spectroscopic constants of other rare isotopologues of H2S, namely the mono- and bi-deuterat…