Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

Makarov, Dmitry S.; Koshelev, М.А.; Zobov, Nikolai F.; Boyarkin, Oleg V.

doi:10.1016/j.cplett.2015.03.036

Cited by 5 publications

(14 citation statements)

References 17 publications

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“…The fitted PES describe experimental levels of H 2 17 O and H 2 18 O with accuracy better than 0.1 cm -1 and will predict unknown experimental levels in the range up to J=30 and term value up to 30 000 cm -1 with accuracy better than 1 cm -1 . The latter assumption was partly confirmed by comparing the predictions with half a dozen H 2 18 O levels measured by Makarov et al [37] in the range of 27 500 cm -1 . Nuclear motion calculations were performed with the DVR3D program suite [38].…”

Section: Determining the Total Internal Partition Sumsupporting

confidence: 65%

“…Four isotopologues of hydrogen chloride were considered in this work: H 35 Cl, H 37 Cl, D 35 Cl, D 37 Cl. The total internal partition sums were calculated by direct summation using the term values of Li et al [65].…”

Section: Hydrogen Chloridementioning

confidence: 99%

“…The total internal partition sums were calculated by direct summation using the term values of Li et al [65]. 35 Cl, H 37 Cl, D 35 Cl, D 37 Cl, respectively.…”

Section: Hydrogen Chloridementioning

confidence: 99%

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Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

Gamache

Roller

Lopes

et al. 2017

Journal of Quantitative Spectroscopy and Radiative Transfer

140

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Total internal partition sums (TIPS) are reported for 166 isotopologues of 51 molecules important in planetary atmospheres. Molecules 1 to 50 are taken from the HITRAN2016 list, and, in some cases, additional isotopologues are considered for some of the molecules. Molecules 51-53 are C 3 H 4 , CH 3 , and CS 2 , respectively. TIPS are not reported for the O atom and CF 4 ; thus, while there are 53 molecules in the list, data are reported for 51 molecules. The TIPS are determined by various methods from 1 K to a T max that ensures the TIPS reported have converged. These data are provided with HITRAN2016 and a new version of the TIPS code is available in both FORTRAN and python languages.

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Section: Determining the Total Internal Partition Sumsupporting

confidence: 65%

Section: Hydrogen Chloridementioning

confidence: 99%

See 1 more Smart Citation

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

Gamache

Roller

Lopes

et al. 2017

Journal of Quantitative Spectroscopy and Radiative Transfer

140

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“…For the present study the availability of ab initio results for water at various level of theory (i.e., including only some of the components discussed in section II A or using smaller basis sets) including the very accurate one from refs. [25,92,96] proved very useful; in particular, we confirmed that use of analoguous levels of theory for water and ammonia leads to similar errors in rovibrational energy levels; we are therefore confident that very accurate results -similar in quality to the ones for water of ref. [25] -can be obtained for ammonia as well as for other 10 electron molecules, such as methane.…”

Section: Discussionsupporting

confidence: 72%

Calculation of rotation-vibration energy levels of the ammonia molecule based on an ab initio potential energy surface

Polyansky

Ovsyannikov

Kyuberis

et al. 2016

Journal of Molecular Spectroscopy

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An ab initio potential energy surface (PES) for gas-phase ammonia NH 3 has been computed using the methodology pioneered for water (Polyansky et al. J. Phys. Chem. A, 117, 9633 (2013)).Multireference configuration interaction calculations are perfomed at about 50 000 points using the aug-cc-pCVQZ and aug-cc-pCV5Z basis sets and basis set extrapolation. Relativistic and adiabatic surfaces are also computed. The points are fitted to a suitable analytical form, producing the most accurate ab initio PES for this molecule available. The rotation-vibration energy levels are computed using nuclear motion program TROVE in both linearized and curvilinear coordinates.Better convergence is obtained using curvilinear coordinates. Our results are used to assign the visible spectrum of 14 NH 3 recorded by Coy and Lehmann (J. Chem. Phys., 84, 5239 (1988)).Rotation-vibration energy levels for the isotopologues NH 2 D, NHD 2 , ND 3 and 15 NH 3 are alsogiven. An ab initio value for the dissociation energy of 14 NH 3 is presented. * Electronic address: o.polyansky@ucl.ac.uk

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“…This and details of our final pseudo-experimental energy levels are discussed in section 4. Recently, highly lying energy levels of H2 18 O have been measured using multiphoton spectroscopy (Makarov et al 2015).…”

Section: Potential Energy Surfacesmentioning

confidence: 99%

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O

Polyansky

Kyuberis

Lodi

et al. 2016

Mon. Not. R. Astron. Soc.

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Hot line lists for two isotopologues of water, H 2 18 O and H 2 17 O, are presented. The calculations employ newly constructed potential energy surfaces (PES) which take advantage of a novel method for using the large set of experimental energy levels for H 2 16 O to give high quality predictions for H 2 18 O and H 2 17 O. This procedure greatly extends the energy range for which a PES can be accurately determined, allowing accurate prediction of higher-lying energy levels than are currently known from direct laboratory measurements. This PES is combined with a high-accuracy, ab initio dipole moment surface of water in the computation of all energy levels, transition frequencies and associated Einstein A coefficients for states with rotational excitation up to J = 50 and energies up to 30 000 cm −1 . The resulting HotWat78 line lists complement the well-used BT2 H 2 16 O line list (Barber et.al, 2006, MNRAS, 368, 1087. Full line lists are made available in the electronic form as supplementary data to this article and at www.exomol.com.

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Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

Cited by 5 publications

References 17 publications

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

Calculation of rotation-vibration energy levels of the ammonia molecule based on an ab initio potential energy surface

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O

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Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

Cited by 5 publications

References 17 publications

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

Total internal partition sums for 166 isotopologues of 51 molecules important in planetary atmospheres: Application to HITRAN2016 and beyond

Calculation of rotation-vibration energy levels of the ammonia molecule based on an ab initio potential energy surface

ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O

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ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H₂¹⁸O and H₂¹⁷O