MARVEL analysis of the measured high-resolution rovibrational spectra of C2H2

Chubb, Katy L.; Joseph, Megan; Franklin, Jack; Choudhury, Naail; Furtenbacher, Tibor; Császár, Attila G.; Gaspard, Glenda; Oguoko, Patari; Kelly, Adam G.; Yurchenko, Sergei N.; Tennyson, Jonathan; Sousa-Silva, Clara

doi:10.1016/j.jqsrt.2017.08.018

Cited by 56 publications

(67 citation statements)

References 118 publications

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“…The full Table is included as part of the supplementary information to this work. The vibrational quantum numbers used for labelling the states of 12 C2H2 in Table 2 are detailed in Table 1 together with the rotational quantum numbers used typically (see Chubb et al (2018c)).…”

Section: Refinement Of the Potential Energy Surface To Experimental Ementioning

confidence: 99%

ExoMol molecular line lists – XXXVII. Spectra of acetylene

Chubb

Tennyson

Yurchenko

2020

Monthly Notices of the Royal Astronomical Society

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A new ro-vibrational line list for the ground electronic state of the main isotopologue of acetylene, 12 C 2 H 2 , is computed as part of the ExoMol project. The aCeTY line list covers the transition wavenumbers up to 10 000 cm −1 (λ > 1 µm), with lower and upper energy levels up to 12 000 cm −1 and 22 000 cm −1 considered, respectively. The calculations are performed up to a maximum value for the vibrational angular momentum, K max = L max = 16, and maximum rotational angular momentum, J = 99. Higher values of J were not within the specified wavenumber window. The aCeTY line list is considered to be complete up to 2200 K, making it suitable for use in characterising high-temperature exoplanet or cool stellar atmospheres. Einstein-A coefficients, which can directly be used to calculate intensities at a particular temperature, are computed for 4.3 billion (4 347 381 911) transitions between 5 million (5 160 803) energy levels. We make comparisons against other available data for 12 C 2 H 2 , and demonstrate this to be the most complete line list available. The line list is available in electronic form from the online CDS and ExoMol databases.

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Section: Refinement Of the Potential Energy Surface To Experimental Ementioning

confidence: 99%

ExoMol molecular line lists – XXXVII. Spectra of acetylene

Chubb

Tennyson

Yurchenko

2020

Monthly Notices of the Royal Astronomical Society

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“…We now extend this universe by pointing out that according to the labelling scheme of Ref. [32], the four irreps Σ g + , Σ g − , Σ u + , and Σ u − are also denoted e ortho, e para, f ortho and f para. The correspondence depends on whether J is even or odd and is given in Table 4.…”

Section: And D ∞Hmentioning

confidence: 99%

“…The e/ f labels are defined in Ref. [33] and ortho/para define the nuclear-spin state [32,34]. Γ a , Γ b and Γ c are alternative notations for the irreducible representations of D ∞h (M) (see Table 2 for an expanded list).…”

Section: And D ∞Hmentioning

confidence: 99%

“…In particular, one could not determine the nuclear spin-statistical weight factors g ns entering into intensity calculations (for 12 C 2 H 2 the spin-statistical weight factors are 1 for Σ g + and Σ u − (para) ro-vibrational states and 3 for Σ g − and Σ u + (ortho) states). There are no allowed electric dipole transitions between ortho and para states [17,32]. D ∞h is the geometrical symmetry group of a (horizontal, say) circular disc whose upper and lower surfaces are equivalent so that one can turn the disc upside-down without any observable change resulting from this.…”

Section: The Point Groups D Nh and Their Correlation With D ∞Hmentioning

confidence: 99%

“…Table 15. An example of some rotational, vibrational and ro-vibrational assignments (see Section 4 for the meaning of the rotational assignments and e.g., [32] for the vibrational assignments) with associated symmetries (Γ r , Γ v and Γ r−v , respectively) from ro-vibrational calculations using TROVE of 12 C 2 H 2 using different (even/odd) values of n for D nh . In each case L max = 4.…”

Section: Even Vs Odd D ∞N Symmetriesmentioning

confidence: 99%

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Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules

2018

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Abstract:A numerical application of linear-molecule symmetry properties, described by the D ∞h point group, is formulated in terms of lower-order symmetry groups D nh with finite n. Character tables and irreducible representation transformation matrices are presented for D nh groups with arbitrary n-values. These groups can subsequently be used in the construction of symmetry-adapted ro-vibrational basis functions for solving the Schrödinger equations of linear molecules. Their implementation into the symmetrisation procedure based on a set of "reduced" vibrational eigenvalue problems with simplified Hamiltonians is used as a practical example. It is shown how the solutions of these eigenvalue problems can also be extended to include the classification of basis-set functions using , the eigenvalue (in units ofh) of the vibrational angular momentum operatorL z . This facilitates the symmetry adaptation of the basis set functions in terms of the irreducible representations of D nh . 12 C 2 H 2 is used as an example of a linear molecule of D ∞h point group symmetry to illustrate the symmetrisation procedure of the variational nuclear motion program Theoretical ROVibrational Energies (TROVE).

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Advances in cavity-enhanced methods for high precision molecular spectroscopy and test of fundamental physics

Gianfrani,

Hu,

Ubachs

2024

Riv. Nuovo Cim.

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Cavity-enhanced spectroscopic techniques are highly sensitive laser-based methods for interrogating the atomic and molecular constituents of any gaseous medium that is confined into an optical resonator. A first advantage over conventional absorption spectroscopy comes from the extremely long path length of the laser radiation inside the stable, high-finesse, optical cavity, which allows the sample to be probed over several tens of kilometers. After more than 30 years of research and development, techniques like cavity ring-down spectroscopy, cavity-enhanced absorption spectroscopy, and noise-immune cavity-enhanced optical-heterodyne molecular spectroscopy, have reached extraordinary levels of detection sensitivity, such that it is possible to measure light absorption from molecules in trace amounts or extremely weak spectral lines of more abundant species. A second advantage of the use of high-finesse cavities lies in the power amplification achieved inside the optical resonator, making it possible to saturate even weak transitions, thus reducing the width of spectral lines by some three orders of magnitude. Combining these methods with frequency comb technologies has further enhanced their capabilities, adding metrology-grade qualities to spectroscopic determinations such as transition frequencies of molecular resonances, which can be measured with sub-kHz accuracy. In this review article, we discuss the current status of highly precise and highly sensitive laser spectroscopy for fundamental tests and measurements. We describe state-of-the-art molecular spectroscopy methods and their application to a few selected molecules of fundamental importance in understanding quantum chemistry theories or testing quantum electrodynamics.

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MARVEL analysis of the measured high-resolution rovibrational spectra of C2H2

Cited by 56 publications

References 118 publications

ExoMol molecular line lists – XXXVII. Spectra of acetylene

ExoMol molecular line lists – XXXVII. Spectra of acetylene

Symmetry Adaptation of the Rotation-Vibration Theory for Linear Molecules

Advances in cavity-enhanced methods for high precision molecular spectroscopy and test of fundamental physics

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