The Ground State Rotational Spectrum of Formaldehyde

Bocquet, Rachel; Demaison, J.; Poteau, L.; Liedtke, M.; Belov, S. P.; Yamada, Kōichi; Winnewisser, G.; Gerke, C.; Gripp, J.; Köhler, Th.

doi:10.1006/jmsp.1996.0128

Cited by 60 publications

(47 citation statements)

References 9 publications

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“…and the rotational constant of H 2 was taken as B H 2 = 60.853 cm −1 . Rotational energies and wavefunctions for H 2 CO were obtained from the three rotational constants A = 1.134191 cm −1 , B = 1.295431 cm −1 , C = 9.405525 cm (Bocquet 1996). Close-coupling (CC), and coupled-states (CS) calculations were performed using the hybrid modified logderivative/Airy propagator (Alexander & Manolopoulos 1987) to integrate the coupled equations.…”

Section: Quantum Scattering Calculationsmentioning

confidence: 99%

Rotational excitation of formaldehyde by hydrogen molecules: ortho-H₂CO at low temperature

Troscompt¹,

Fauré²,

Wiesenfeld³

et al. 2008

A&A

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Aims. Rate coefficients for the rotational excitation of the ten lowest levels of ortho-H 2 CO by collisions with H 2 molecules are computed for kinetic temperatures in the range 5−100 K. Methods. Cross sections are obtained from extensive, fully converged, quantum-mechanical scattering calculations using a highly accurate potential energy surface computed at the CCSD(T) level with a basis set extrapolation procedure. Scattering calculations are carried out for H 2 molecules in both para and ortho rotational levels.Results. The present rates are shown to differ significantly from those available in the literature. Moreover, the strength of propensity rules is found to depend on the para/ortho form of H 2 . Radiative transfer modeling also shows that the new rates have a significant impact on H 2 CO emission line fluxes and that they should be adopted in any detailed radiative transfer model of ortho-H 2 CO in cold environments (T < ∼ 30 K).

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Section: Quantum Scattering Calculationsmentioning

confidence: 99%

Rotational excitation of formaldehyde by hydrogen molecules: ortho-H₂CO at low temperature

Troscompt¹,

Fauré²,

Wiesenfeld³

et al. 2008

A&A

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“…Rotational states of formaldehyde in the ground electronic and vibrational state can be determined with high accuracy using the octic order Hamiltonian of Watson [17,5,7],…”

Section: Rotational States Of Formaldehydementioning

confidence: 99%

“…We left in the Hamiltonian (4) only those terms for which molecular parameters in [5] were not set to zero.…”

Section: Rotational States Of Formaldehydementioning

confidence: 99%

“…First, the formaldehyde spin conversion was recently investigated experimentally and the gas phase conversion rate was measured for the first time [4]. Second, formaldehyde molecular structure and molecular spectroscopic parameters have been determined very accurately [5][6][7]. Third, simple theoretical model of nuclear spin conversion in asymmetric tops was developed and tested by the spin conversion in ethylene [8].…”

Section: Introductionmentioning

confidence: 99%

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Nuclear spin conversion in formaldehyde

Chapovsky¹

2001

Journal of Molecular Structure

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Theoretical model of the nuclear spin conversion in formaldehyde (H 2 CO) has been developed. The conversion is governed by the intramolecular spinrotation mixing of molecular ortho and para states. The rate of conversion has been found equal γ/P = 1.4 · 10 −4 s −1 /Torr. Temperature dependence of the spin conversion has been predicted to be weak in the wide temperature range T = 200 − 900 K.

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“…Ground state rotational constants have been accurately determined in previous studies [32,33,34] and we used the most recent set of constants, reported by Muller et al [34] for this work. For calculating vibrationally excited states where perturbations are included (as described below), the Hamiltonian matrices are set up and diagonalised including all states of the required total angular momentum and symmetry.…”

Section: A Introductionmentioning

confidence: 99%

Rotational analysis of the 2ν₅ band of formaldehyde

et al. 2007

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The Ground State Rotational Spectrum of Formaldehyde

Cited by 60 publications

References 9 publications

Rotational excitation of formaldehyde by hydrogen molecules: ortho-H₂CO at low temperature

Rotational excitation of formaldehyde by hydrogen molecules: ortho-H₂CO at low temperature

Nuclear spin conversion in formaldehyde

Rotational analysis of the 2ν₅ band of formaldehyde

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The Ground State Rotational Spectrum of Formaldehyde

Cited by 60 publications

References 9 publications

Rotational excitation of formaldehyde by hydrogen molecules: ortho-H2CO at low temperature

Rotational excitation of formaldehyde by hydrogen molecules: ortho-H2CO at low temperature

Nuclear spin conversion in formaldehyde

Rotational analysis of the 2ν5 band of formaldehyde

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Product

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Rotational excitation of formaldehyde by hydrogen molecules: ortho-H₂CO at low temperature

Rotational excitation of formaldehyde by hydrogen molecules: ortho-H₂CO at low temperature

Rotational analysis of the 2ν₅ band of formaldehyde