scholarly journals A high resolution line list for AlO

2021 ◽  
Author(s):  
Charles A Bowesman ◽  
Meiyin Shuai ◽  
Sergei N Yurchenko ◽  
Jonathan Tennyson
Keyword(s):  
High Resolution ◽  
Spectroscopic Data ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Laboratory Data ◽  
High Accuracy ◽  
High Resolution Spectroscopy ◽  
Line List ◽  
Vibrational Energy Levels

Abstract Indications of aluminium monoxide in atmospheres of exoplanets are being reported. Studies using high resolution spectroscopy should allow a strong detection but require high accuracy laboratory data. A Marvel (measured active rotational-vibrational energy levels) analysis is performed for the available spectroscopic data on 27Al16O: 22 473 validated transitions are used to determine 6 485 distinct energy levels. These empirical energy levels are used to provide an improved, spectroscopically accurate version of the ExoMol ATP line list for 27Al16O; at the same time the accuracy of the line lists for the isotopically-substituted species 26Al16O, 27Al17O and 27Al18O are improved by correcting levels in line with the corrections used for 27Al16O. These line lists are available from the ExoMol database at http://www.exomol.com.

scholarly journals An update to the MARVEL data set and ExoMol line list for 12C2

2020 ◽  
Vol 497 (1) ◽  
pp. 1081-1097 ◽  
Author(s):  
Laura K McKemmish ◽  
Anna-Maree Syme ◽  
Jasmin Borsovszky ◽  
Sergei N Yurchenko ◽  
Jonathan Tennyson ◽  
...  
Keyword(s):  
Cross Correlation ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Experimental Studies ◽  
Electronic States ◽  
Spectroscopic Studies ◽  
Data Set ◽  
Line List ◽  
Vibronic States ◽  
Vibrational Energy Levels

ABSTRACT The spectrum of dicarbon (C2) is important in astrophysics and for spectroscopic studies of plasmas and flames. The C2 spectrum is characterized by many band systems with new ones still being actively identified; astronomical observations involve eight of these bands. Recently, Furtenbacher et al. presented a set of 5699 empirical energy levels for 12C2, distributed among 11 electronic states and 98 vibronic bands, derived from 42 experimental studies and obtained using the MARVEL (Measured Active Rotational-Vibrational Energy Levels) procedure. Here, we add data from 13 new sources and update data from 5 sources. Many of these data sources characterize high-lying electronic states, including the newly detected 3 3Πg state. Older studies have been included following improvements in the MARVEL procedure that allow their uncertainties to be estimated. These older works in particular determine levels in the C 1Πg state, the upper state of the insufficiently characterized Deslandres–d’Azambuja (C 1Πg–A 1Πu) band. The new compilation considers a total of 31 323 transitions and derives 7047 empirical (marvel) energy levels spanning 20 electronic and 142 vibronic states. These new empirical energy levels are used here to update the 8states C2 ExoMol line list. This updated line list is highly suitable for high-resolution cross-correlation studies in astronomical spectroscopy of, for example, exoplanets, as 99.4 per cent of the transitions with intensities over 10−18 cm molecule−1 at 1000 K have frequencies determined by empirical energy levels.

An Improved Variational Calculation of the Lower Vibrational Energy Levels of the Ammonia Molecule

1984 ◽  
Vol 39 (10) ◽  
pp. 1005-1006 ◽  
Author(s):  
Bärbel Maessen ◽  
Philippe Bopp ◽  
Don R. McLaughlin ◽  
Max Wolfsberg
Keyword(s):  
Spectroscopic Data ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Variational Calculation ◽  
Ammonia Molecule ◽  
Inversion Barrier ◽  
Vibrational Energy Levels

Abstract A new variational calculation of the inversion spectrum of ammonia is reported in which all six vibrational degrees of ammonia are employed. By fitting spectroscopic data, an inversion barrier of 1810 cm-1 is obtained.

scholarly journals Experimental energy levels of 12C14N through marvel analysis

2020 ◽  
Vol 499 (1) ◽  
pp. 25-39
Author(s):  
Anna-Maree Syme ◽  
Laura K McKemmish
Keyword(s):  
Experimental Data ◽  
Partition Function ◽  
Energy Level ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Line List ◽  
Level Data ◽  
Vibrational Energy Levels ◽  
Cyano Radical ◽  
Current Energy

ABSTRACT The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined for eight doublet states of CN using the marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. 40 333 transitions were validated from 22 different published sources to generate 8083 spin-rovibronic energy levels. The empirical energy levels obtained from the marvel analysis are compared to current energy levels from the mollist line list. The mollist transition frequencies are updated with marvel energy level data which brings the frequencies obtained through experimental data up to 77.3 per cent from the original 11.3 per cent, with 92.6 per cent of the transitions with intensities over 10−23 cm molecule−1 at 1000 K now known from experimental data. At 2000 K, 100.0 per cent of the partition function is recovered using only marvel energy levels, while 98.2 per cent is still recovered at 5000 K.

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

2014 ◽  
Vol 86 (1) ◽  
pp. 71-83 ◽  
Author(s):  
Jonathan Tennyson ◽  
Peter F. Bernath ◽  
Linda R. Brown ◽  
Alain Campargue ◽  
Attila G. Császár ◽  
...  
Keyword(s):  
Near Infrared ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Theoretical Models ◽  
High Accuracy ◽  
Suitable Model ◽  
Analysis And Synthesis ◽  
Theory Project ◽  
Frequency Calibration ◽  
Vibrational Energy Levels

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) are presented. Energy levels and recommended labels involving exact and approximate quantum numbers for the main isotopologues of water in the gas phase, H216O, H218O, H217O, HD16O, HD18O, HD17O, D216O, D218O, and D217O, 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.

scholarly journals Research progress in the effects of terahertz waves on biomacromolecules

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Liu Sun ◽  
Li Zhao ◽  
Rui-Yun Peng
Keyword(s):  
Vibrational Energy ◽  
Rapid Development ◽  
Energy Levels ◽  
Basic Research ◽  
Research Progress ◽  
Biological Macromolecules ◽  
Terahertz Waves ◽  
Terahertz Spectrum ◽  
Biomedical Field ◽  
Vibrational Energy Levels

AbstractWith the rapid development of terahertz technologies, basic research and applications of terahertz waves in biomedicine have attracted increasing attention. The rotation and vibrational energy levels of biomacromolecules fall in the energy range of terahertz waves; thus, terahertz waves might interact with biomacromolecules. Therefore, terahertz waves have been widely applied to explore features of the terahertz spectrum of biomacromolecules. However, the effects of terahertz waves on biomacromolecules are largely unexplored. Although some progress has been reported, there are still numerous technical barriers to clarifying the relation between terahertz waves and biomacromolecules and to realizing the accurate regulation of biological macromolecules by terahertz waves. Therefore, further investigations should be conducted in the future. In this paper, we reviewed terahertz waves and their biomedical research advantages, applications of terahertz waves on biomacromolecules and the effects of terahertz waves on biomacromolecules. These findings will provide novel ideas and methods for the research and application of terahertz waves in the biomedical field.

scholarly journals MARVEL: measured active rotational–vibrational energy levels

2007 ◽  
Vol 245 (2) ◽  
pp. 115-125 ◽  
Author(s):  
Tibor Furtenbacher ◽  
Attila G. Császár ◽  
Jonathan Tennyson
Keyword(s):  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Energy Levels

scholarly journals Vibrational band-structures caused by internal rotations of the boron Wankel rotor B11−

RSC Advances ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 3613-3621
Author(s):  
Yonghong Xu ◽  
Huihui Wang ◽  
Yonggang Yang ◽  
Changyong Li ◽  
Liantuan Xiao ◽  
...  
Keyword(s):  
Vibrational Energy ◽  
Energy Levels ◽  
Vibrational Band ◽  
Spectral Broadening ◽  
Band Structures ◽  
Internal Rotations ◽  
Vibrational Energy Levels

The band structures of the vibrational energy levels of B11− lead to corresponding spectral broadening. The vibrational band-structures of planar boron rotors are caused by internal rotations.

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