Rotationally resolved infrared spectroscopy of adamantane

Pirali, Olivier; Boudon, Vincent; Oomens, Jos; Vervloët, M.

doi:10.1063/1.3666853

Cited by 51 publications

(58 citation statements)

References 47 publications

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“…27 The cell was coupled to a high resolution FTIR spectrometer (IFS 125 HR, Bruker) with a maximal resolution of 0.00102 cm -1 . For those experiments a globar source, a KBr beam splitter and an HgCdTe detector were used.…”

Section: Ii-3 Room Temperature Ftir Spectroscopy In a Cellmentioning

confidence: 99%

Characterising molecules for fundamental physics: an accurate spectroscopic model of methyltrioxorhenium derived from new infrared and millimetre-wave measurements

Asselin

Berger

Huet

et al. 2017

Phys. Chem. Chem. Phys.

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Following our first paper about high resolution spectroscopy of methyltrioxorhenium (MTO) [Stoeffler et al. PCCP, 13, 854, (2011)], the present study reports a deeper investigation of the ground state, and Re=O antisymmetric (as) and symmetric (s) stretching excited states of both CH3 187 ReO3 and CH3 185 ReO3 isotopologues, thanks to new devices implemented within our consortium. We carry out high resolution millimeter-wave (MMW) and infrared (IR) spectroscopy in room temperature absorption cells, in a pulsed supersonic jet and in a cryogenic buffer gas cell. This collection of sensitive spectrometers enables us to probe both levels of a vibrational transition in low and room temperature gaseous environments. We thus report a new series of measurements providing particularly accurate rotational and rovibrational data for such a large and heavy organometallic molecule that is solid at room temperature.The combination of the new MMW and IR data leads to an improvement of the rovibrational model of MTO: (i) rotational spectra are extended to the 150-300 GHz range and are analyzed to characterize the ground state rotational and hyperfine structure up to J = 43 and K = 41, resulting in the significant refinement of rotational, quartic and hyperfine parameters, as well as the determination of sextic parameters and a centrifugal distortion correction to the quadrupolar hyperfine constant,(ii) rovibrational data recorded at very different temperatures (between 6 and 300 K) in the 970-1015 cm -1 range, at resolutions down to 8 MHz and frequency accuracies as high as 30 MHz (using the buffer gas technique), are used in a first step to extract more precise excited-state rotational, Coriolis and quartic parameters as well as the ground-state centrifugal distortion parameter of the 187 Re isotopologue, which isn't accessible from rotational spectroscopy alone. In a second step, taking the hyperfine structure into account, the upper state rhenium atom quadrupole coupling constant eQq' is determined from the assignment of partially hyperfine-resolved CO2 laser absorption spectra of a skimmed molecular beam.* now at National Physical Laboratory, Teddington, TW11 0LW, UK. 2 IIntroductionThere is an increasing demand for precision spectroscopy of polyatomic molecules. For example, precise knowledge of molecular constants is required for modeling atmospheres, whether it be our own 1,2 or those found in exo-planets 3 and in the interstellar medium 4 , for studying collision physics 5,6 , and as crucial groundwork for performing fundamental physics tests 7,8,9,10,11,12,13,14,15,16,17 . One such test is the measurement of the parity-violating (PV) energy difference between opposite enantiomers of a chiral molecule, induced by the weak interaction. 18 The chiral derivatives of methyltrioxorhenium (MTO) are excellent candidate species for this measurement, because calculations predict relatively large PV energy differences, and because it is possible to synthesize these molecules and bring them into the gas phase. 8,17,19,20 In...

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Section: Ii-3 Room Temperature Ftir Spectroscopy In a Cellmentioning

confidence: 99%

Characterising molecules for fundamental physics: an accurate spectroscopic model of methyltrioxorhenium derived from new infrared and millimetre-wave measurements

Asselin

Berger

Huet

et al. 2017

Phys. Chem. Chem. Phys.

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“…The rotational constant of adamantane, which has a more compact structure than pyrene but the same number of atoms, also exhibits larger changes in its rotational constant upon vibrational excitation. 23 Another exceptional aspect of this result is that no centrifugal distortion constants were required to fit the spectrum. In a trial fit, we added a D K constant, but the standard deviation only decreased by 0.00004 cm −1 , which we do not consider significant given the accuracy of our frequency calibration using SO 2 .…”

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confidence: 99%

Extending the Limits of Rotationally Resolved Absorption Spectroscopy: Pyrene

Brumfield

Stewart

McCall

2012

J. Phys. Chem. Lett.

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We report the rotationally resolved gas phase spectrum of pyrene (C 16 H 10 ), which is now the largest molecule to be observed with rotational resolution using absorption spectroscopy. This represents a significant advance in the application of absorption spectroscopy to large carbon-containing molecules of fundamental chemical and astronomical importance. Such spectra will facilitate the search for large and highly symmetric molecules in interstellar space, where they may be abundant but cannot be detected without the support of highresolution laboratory spectra. Detailed assignment and analysis of our spectrum indicates that pyrene is the most rigid rotor yet observed, and that a supersonic expansion cools both the rotational and vibrational temperatures of pyrene vapor produced in an oven source.

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“…After the pioneering work of Hewett et al [1] using a molecular beam, the advent of synchrotron-based FT spectroscopy permitted to extend the study of rotationnally resolved IR bands of small Polycyclic Aromatic Hydrocarbons (PAHs) such as naphthalene and its derivatives (see e.g. [2,3] and references therein) and diamondoid-like molecules [4,5]. Hexamethylenetetramine (or HMT), C 6 N 4 H 12 , is strongly suspected to be present in several astrophysical objects such as e.g.…”

Section: Introductionmentioning

confidence: 99%