On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

Ulenikov, O.N.; Bekhtereva, E.S.; Leroy, Claude; Gromova, O.V.; Fomchenko, A. L.

doi:10.1016/j.jms.2009.02.016

Cited by 15 publications

(4 citation statements)

References 59 publications

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“…We will not repeat here details of the calculation scheme from Ref. [43] and give only the form of the used potential function: …”

Section: On the Intramolecular Potential Function Of Somentioning

confidence: 99%

“…[43], the transformation is determined from curvilinear coordinates, Dr 1 , (continued on next page) (continued on next page) Dr 2 , and Da to a new set of stretching Morse-type coordinates, y 1 = 1 À exp(ÀaR 1 ) and y 3 = 1 À exp(ÀaR 3 ), and bending-type coordinate, R 2 . In this case, the general number of new potential parameters is the same as the number of parameters in Eqs.…”

Section: On the Intramolecular Potential Function Of Somentioning

confidence: 99%

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On the high resolution spectroscopy and intramolecular potential function of SO2

Ulenikov

Bekhtereva

Аланко

et al. 2009

Journal of Molecular Spectroscopy

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“…We will not repeat here details of the calculation scheme from Ref. [43] and give only the form of the used potential function: …”

Section: On the Intramolecular Potential Function Of Somentioning

confidence: 99%

Section: On the Intramolecular Potential Function Of Somentioning

confidence: 99%

On the high resolution spectroscopy and intramolecular potential function of SO2

Ulenikov

Bekhtereva

Аланко

et al. 2009

Journal of Molecular Spectroscopy

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“…Similar fittings have been carried out by Mardis and Sibert 25 (rms deviation: 1.5 cm −1 for 139 term values) and by Bernal and Lemus 26 (rms deviation: 2.39 cm −1 for 260 states) who employed an algebraic local-mode model for the vibrational motion. Bekhtereva 27 and Ulenikov et al 28 generated empirically adjusted force constant values in global fittings to the vibrational band centers of H 2 CO, HDCO, and D 2 CO (rms deviation: 0.97 cm −1 for 254 levels).…”

Section: Introductionmentioning

confidence: 99%

A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state

Yachmenev

Yurchenko

Jensen

et al. 2011

The Journal of Chemical Physics

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We report a new "spectroscopic" potential energy surface (PES) of formaldehyde (H(2)(12)C(16)O) in its ground electronic state, obtained by refining an ab initio PES in a least-squares fitting to the experimental spectroscopic data for formaldehyde currently available in the literature. The ab initio PES was computed using the CCSD(T)/aug-cc-pVQZ method at 30 840 geometries that cover the energy range up to 44 000 cm(-1) above equilibrium. Ro-vibrational energies of formaldehyde were determined variationally for this ab initio PES by means of the program TROVE [Theoretical ROtation-Vibration Energies; S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126 (2007)]. The parameter values in the analytical representation of the PES were optimized in fittings to 319 ro-vibrational energies with J = 0, 1, 2, and 5. The initial parameter values in the fittings were those of the ab initio PES, the ro-vibrational eigenfunctions obtained from this PES served as a basis set during the fitting process, and constraints were imposed to ensure that the refined PES does not deviate unphysically from the ab initio one in regions of configuration space not sampled by the experimental data. The resulting refined PES, referred to as H(2)CO-2011, reproduces the available experimental J ≤ 5 data with a root-mean-square error of 0.04 cm(-1).

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“…Over the years, beyond anharmonic (quartic) force field representations [11] of the X 1 A 1 PES of formaldehyde [12][13][14][15], several global PESs have been developed for the [C,H,H,O] system [9,[16][17][18][19][20][21][22]. Part of the interest in a global ground-electronic-state (S 0 ) PES stems from the existence of further important minima, cis-and trans-H-C-OH, hydroxycarbene [17,20], on it besides that corresponding to formaldehyde.…”

Section: Introductionmentioning

confidence: 99%

An improved rovibrational linelist of formaldehyde, \spec{h212c16o}

Al-Derzi,

Tennyson,

Yurchenko

et al. 2021

Preprint

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Published high-resolution rotation-vibration transitions of H 12 2 C 16 O, the principal isotopologue of methanal, are analyzed using the MARVEL (Measured Active Rotation-Vibration Energy Levels) procedure. The literature results are augmented by new, high-accuracy measurements of pure rotational transitions within the ground, ν 3 , ν 4 , and ν 6 vibrational states. Of the 16 596 non-redundant transitions processed, which come from 43 sources including the present work, 16 403 could be validated, providing 5029 empirical energy levels of H 12 2 C 16 O with statistically well-defined uncertainties. All the empirical rotational-vibrational energy levels determined are used to improve the accuracy of ExoMol's AYTY line list for hot formaldehyde. The complete list of collated experimental transitions, the empirical energy levels determined, as well as the extended and improved line list are provided as Supplementary Material.

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On the determination of the intramolecular potential energy surface of polyatomic molecules: Hydrogen sulfide and formaldehyde as an illustration

Cited by 15 publications

References 59 publications

On the high resolution spectroscopy and intramolecular potential function of SO2

On the high resolution spectroscopy and intramolecular potential function of SO2

A new “spectroscopic” potential energy surface for formaldehyde in its ground electronic state

An improved rovibrational linelist of formaldehyde, \spec{h212c16o}

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