MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+

Furtenbacher, Tibor; Szidarovszky, Tamás; Fábri, Csaba; Császár, Attila G.

doi:10.1039/c3cp44610g

Cited by 44 publications

(35 citation statements)

References 76 publications

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“…MARVEL was originally developed for the TG's work on water but can, of course, be adapted for the analysis of high-resolution rovibrational spectra of any other molecule, as well; in fact, it has been used to treat H 2 D + [60], D 2 H + [60], and ketene (CH 2 CO) [61].…”

Section: Levels and Linesmentioning

confidence: 99%

A database of water transitions from experiment and theory (IUPAC Technical Report)

Tennyson

Bernath

Brown

et al. 2014

Pure and Applied Chemistry

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Abstract:The report and results of an IUPAC Task Group (TG) formed in 2004 on "A Database of Water Transitions from Experiment and Theory" (Project No. 2004-035-1-100) O, are determined from measured transition frequencies. The transition frequencies and energy levels are validated using first-principles nuclear motion computations and the MARVEL (measured active rotational-vibrational energy levels) approach. The extensive data including lines and levels are required for analysis and synthesis of spectra, thermochemical applications, the construction of theoretical models, and the removal of spectral contamination by ubiquitous water lines. These datasets can also be used to assess where measurements are lacking for each isotopologue and to provide accurate frequencies for many yet-to-be measured transitions. The lack of high-quality frequency calibration standards in the near infrared is identified as an issue that has hindered the determination of high-accuracy energy levels at higher frequencies. The generation of spectra using the MARVEL energy levels combined with transition intensities computed using high accuracy ab initio dipole moment surfaces are discussed. A recommendation of the TG is for further work to identify a single, suitable model to represent pressure-(and temperature-) dependent line profiles more accurately than Voigt profiles.

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Section: Levels and Linesmentioning

confidence: 99%

A database of water transitions from experiment and theory (IUPAC Technical Report)

Tennyson

Bernath

Brown

et al. 2014

Pure and Applied Chemistry

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“…Note that MARVEL has been used successfully to determine experimental-quality energy levels for nine water isotopologues [164][165][166][167][168], three H 3 þ isotopologues [169,170], and parent ketene [171] prior to being used here to obtain energy levels for 14 NH 3 via a weighted linear least-squares fit.…”

Section: Introductionmentioning

confidence: 99%

MARVEL analysis of the measured high-resolution spectra of 14NH3

Derzi

Furtenbacher

Tennyson

et al. 2015

Journal of Quantitative Spectroscopy and Radiative Transfer

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a b s t r a c tAccurate, experimental rotational-vibrational energy levels and line positions, with associated labels and uncertainties, are reported for the ground electronic state of the symmetric-top 14 NH 3 molecule. All levels and lines are based on critically reviewed and validated high-resolution experimental spectra taken from 56 literature sources. The transition data are in the 0.7-17 000 cm À 1 region, with a large gap between 7000 and 15 000 cm À 1 . The MARVEL (Measured Active Rotational-Vibrational Energy Levels) algorithm is used to determine the energy levels. Out of the 29 450 measured transitions 10 041 and 18 947 belong to ortho-and para-14 NH 3 , respectively. A careful analysis of the related experimental spectroscopic network (SN) allows 28 530 of the measured transitions to be validated, 18 178 of these are unique, while 462 transitions belong to floating components. Despite the large number of spectroscopic measurements published over the last 80 years, the transitions determine only 30 vibrational band origins of 14 NH 3 , 8 for ortho-and 22 for para-14 NH 3 . The highest J value, where J stands for the rotational quantum number, for which an energy level is validated is 31. The number of experimental-quality ortho-and para-14 NH 3 rovibrational energy levels is 1724 and 3237, respectively. The MARVEL energy levels are checked against ones in the BYTe firstprinciples database, determined previously. The lists of validated lines and levels for 14 NH 3 are deposited in the Supporting Information to this paper. Combination of the MARVEL energy levels with first-principles absorption intensities yields a huge number of experimental-quality rovibrational lines, which should prove to be useful for the understanding of future complex high-resolution spectroscopy on 14 NH 3 ; these lines are also deposited in the Supporting Information to this paper.

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“…The assigned H + 3 experimental data has recently been the subject of an analysis using the MARVEL procedure [24], producing a comprehensive set of rotation-vibration energy levels [25,26] which we use for comparison throughout this study.…”

Section: Introductionmentioning

confidence: 99%

QED correction forH3+

et al. 2014

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A quantum electrodynamics (QED) correction surface for the simplest polyatomic and polyelectronic system H + 3 is computed using an approximate procedure. This surface is used to calculate the shifts to vibration-rotation energy levels due to QED; such shifts have a magnitude of up to 0.25 cm −1 for vibrational levels up to 15 000 cm −1 and are expected to have an accuracy of about 0.02 cm −1 . Combining the new H + 3 QED correction surface with existing highly accurate BornOppenheimer (BO), relativistic and adiabatic components suggests that deviations of the resulting ab initio energy levels from observed ones are largely due to non-adiabatic effects. * Electronic address: o.polyansky@ucl.ac.uk

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MARVEL analysis of the rotational–vibrational states of the molecular ions H2D+ and D2H+

Cited by 44 publications

References 76 publications

A database of water transitions from experiment and theory (IUPAC Technical Report)

A database of water transitions from experiment and theory (IUPAC Technical Report)

MARVEL analysis of the measured high-resolution spectra of 14NH3

QED correction forH3+

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