Ultraviolet spectra and excited states of formaldehyde

Moule, D. C.; Walsh, A. D.

doi:10.1021/cr60293a003

Cited by 238 publications

(96 citation statements)

References 11 publications

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“…Due to its large dipole moment and large linear Stark shift [19], cold formaldehyde molecules can be prepared by electrostatic filtering from a thermal gas where fluxes of up to 10 10 s −1 with a mean velocity of 50 m/s corresponding to a translational temperature of ≈ 5 K have been demonstrated [20,21]. The rich ultraviolet spectrum in the range 260-360 nm [28,25,26,27,22,23,24] gives the opportunity to spectroscopically study these velocity-filtered cold guided molecules with high resolution, since this wavelength region is accessible with narrow-bandwidth frequency-doubled continuous-wave (cw) dye lasers. To address individual rotational transitions of these velocity-filtered molecules, it is necessary to predict line positions for states populated in the guided beam with high accuracy, requiring refined rotational constants.…”

Section: Spectroscopy Of Theãmentioning

confidence: 99%

Spectroscopy of the transition of formaldehyde in the 30140–30790cm−1 range: The and rovibrational bands

Motsch

Schenk

Zeppenfeld

et al. 2008

Journal of Molecular Spectroscopy

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Room-temperature absorption spectroscopy of theÃ 1 A 2 ←X 1 A 1 transition of formaldehyde has been performed in the 30140-30790 cm −1 range allowing the identification of individual lines of the 2 1 0 4 3 0 and 2 2 0 4 1 0 rovibrational bands. Using tunable ultraviolet continuous-wave laser light, individual rotational lines are well resolved in the Doppler-broadened spectrum. Making use of genetic algorithms, the main features of the spectrum are reproduced. Spectral data is made available as Supporting Information.

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Section: Spectroscopy Of Theãmentioning

confidence: 99%

Spectroscopy of the transition of formaldehyde in the 30140–30790cm−1 range: The and rovibrational bands

Motsch

Schenk

Zeppenfeld

et al. 2008

Journal of Molecular Spectroscopy

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“…Possible examples of the importance of the coincidence of transitionstate and excited-state geometries and also the importance of the location of the essential reaction or localization of reaction energy are the chemiluminescent rearrangements of Dewar benzene (1) and Dewar acetophenone (2) to benzene and acetophenone, respectively (l,eclitken et al, 1973 ;Turro et al, 1974c; hydrogens (Moule and Walsh, 1975;R.iynes, 1966), and otier simple carbonyl compounds are usually assumed to adopt a stmiIa structure. 1,2-Dioxetanes suchi as 3 generate excited sf-,ite ;'.rhonvl prodiiits with high efficiency, and it has been noted that their geometry approaches that expected for the excited state of the carbonyl products (Numan et al, 1977 is the excited state at the relaxed geometry is not acessible, then the crossing between the ground and excited state must occur at a non-relaxed geometry, one of higher energy.…”

Section: [I General Requirements For Chemiluminesceiicementioning

confidence: 99%

Chemiluminescence of Organic Compounds

Schuster

Schmidt

1982

Advances in Physical Organic Chemistry

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“…The spectrum of formaldehyde, a stable molecule, has been exhaustively studied and has been the subject of several reviews (1,2). Thioformaldehyde, on the other hand, is unstable and must be generated by pyrolysis or photolysis.…”

Section: Introductionmentioning

confidence: 99%

Ab initio predictions of the zero field splittings and the singlet–triplet transition strengths for the n → π* transition of selenoformaldehyde

Moule¹,

Chantranupong²,

Judge³

et al. 1993

Can. J. Chem.

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. Can. J. Chem. 71, 1706 (1993). The energy levels of the lower valence and Rydberg states of selenoformaldehyde, CH2Se, have been calculated by the SCF/CI method. Wavefunctions for the ROHF (restricted open shell Hartree-Fock) states were obtained with the Binnings-Curtis double-l; basis set, augmented with Rydberg and polarization functions. Configuration interaction was applied to the parent configurations, PCMO (parent configuration molecular orbital). Oscillator strengths were evaluated for the allowed electric dipole transitions by the RPA (random phase approximation), and SOPPA (second-order polarization propagator approximation) methods. The spin-orbit contribution to the zero field splitting of the first triplet state, 3~2(n,m*) as well as the oscillator strengths to the three spin components were calculated by perturbation theory. These calculations predict that the S,, S,, and S, components are shifted by -96.091, -96.707, and +29.167 cm-', respectively, from their unperturbed position. The oscillator strengths for the three componentsf,, f,, andf; of the 'A2(n,m*) t 'A,(g.s.) transition were calculated to be 3. On a applique l'interaction de configuration aux configurations fondamentales, PCMO (orbitale molCculaire de la configuration fondamentale). Faisant appel aux mCthodes de RPA (approximation alCatoire de la phase) et SOPPA (approximation du deuxieme ordre de la polarisation du propagateur), on a CvaluC les forces de l'oscillateur pour les transitions tlectriques dipolaires permises. Utilisant la thCorie de perturbation, on a calculC la contribution spin-orbite au couplage Introduction The CH2X molecules, where X = 0 , S , and Se, may be

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Ultraviolet spectra and excited states of formaldehyde

Cited by 238 publications

References 11 publications

Spectroscopy of the transition of formaldehyde in the 30140–30790cm−1 range: The and rovibrational bands

Spectroscopy of the transition of formaldehyde in the 30140–30790cm−1 range: The and rovibrational bands

Chemiluminescence of Organic Compounds

Ab initio predictions of the zero field splittings and the singlet–triplet transition strengths for the n → π* transition of selenoformaldehyde

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