Submillimeter-Wave Spectra of the SF Radical

Morino, Isamu; Yamada, Kōichi

doi:10.1006/jmsp.2001.8302

Cited by 9 publications

(6 citation statements)

References 20 publications

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“…Takagi and Kojima 10 reported an EPR observation of SF in the 3-mm wavelength region. 18 They measured the pure rotational transitions of the ground state of the SF radical in the millimeter-and submillimeter-wave regions. 11 In 1980, Kiang and Zare 12 studied the stepwise bond dissociation energy in sulfur hexafluoride and obtained the D 0 0 ͑SF͒ = 3.52± 0.07 kcal mol −1 .…”

Section: Introductionmentioning

confidence: 99%

Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations+Q study

Yang

Boggs

2005

The Journal of Chemical Physics

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Ab initio calculations on the ground and valence-excited states of the sulfur monofluoride radical have been performed using entirely uncontracted all-electron augmented correlation consistent polarized valence quintuple zeta basis sets and the internally contracted multireference configuration interaction with single and double excitations method and Davidson correction (+Q). Potential-energy curves of all valence electronic states and the spectroscopic constants of several bound states are fitted. It is the first time that the entire 27-omega states generated from the 12 valence lambda-S states which come from the S(3P(g)) and F(2P(u)) atomic states of SF radical have been studied theoretically. The effects of spin-orbit coupling and the avoided crossing rule between omega states of the same symmetry are analyzed. The calculated results reproduce well the available experimental values and predict the properties of several bound excited states that have never been observed in experiment. The transition properties of the dipole-allowed transitions from bound excited states to the ground state are predicted for the first time, including the transition dipole moments, the Franck-Condon factors, and the radiative lifetimes.

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Section: Introductionmentioning

confidence: 99%

Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations+Q study

Yang

Boggs

2005

The Journal of Chemical Physics

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“…To account for the discrepancy, it can be attributed to the wrong dissociation channels used in those studies. For example, D 0 of SF − obtained by Polak et al, [31] which is 2.40 (9) eV, was derived from their thermodynamic calculation according to the experimental values of D 0 (SF) = 3.52(9) eV [5] , EA(F) = 3.4011887 (32) eV, [46] and EA(SF) = 2.285(6) eV [31] with the following formula:…”

Section: Absolute Energies At R E and Dissociation Energiesmentioning

confidence: 99%

“…The microwave investigation carried out by Morino and Yamada [9] in 2001 provided accurate spectroscopic constants of SF with B e = 0.5529450(2) cm −1 and centrifugal distortion constant D rot = 9.7484(2) × 10 −7 cm −1 . It is found that our predictions of both B e and D rot are in good accord with these experimental results with slight deviations of ∼ 0.1%.…”

Section: Spectroscopic Constants and Vibrational Energy Levelsmentioning

confidence: 99%

“…Value of D 0 was also determined by Kiang and Zare from the time-of-flight chemiluminescence detection. [6] Improved molecular constants were derived with the microwave spectrometer [7][8][9] as well as the infrared diode laser spectrometer. [10] The modified RKR method was used by Reddy et al [11] to determine the vibrational energy levels and dissociation energy of the SF molecule.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

Chen

Yan

et al. 2016

Chinese Phys. B

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The SF radical and its singly charged cation and anion, SF + and SF − , have been investigated on the MRCI/aug-cc-pVXZ (X = Q, 5, 6) levels of theory with Davidson correction. Both the core-valence correlation and the relativistic effect are considered. The extrapolating to the complete basis set (CBS) limit is adopted to remove the basis set truncation error. Geometrical parameters, potential energy curves (PECs), vibrational energy levels, spectroscopic constants, ionization potentials, and electron affinities of the ground electronic state for all these species are obtained. The information with respect to molecular characteristics of the SF n (n = −1, 0, +1) systems derived in this work will help to extend our knowledge and to guide further experimental or theoretical researches.

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“…Infrared spectra of SF in solid argon were obtained by Hassanzadeh and Andrews in 1992 [7]. In 2001, Morino and Yamada measured pure rotational transitions of the SF radical in the ground state 2 Π i in millimeterand submillimeter-wave region and revised some molecular constants [8]. The electronic spectrum of SF was first reported by Lonard and Trombetti in 1970 [9].…”

Section: Introductionmentioning

confidence: 98%

Observation of a New 2 Excited Electronic State of SF by Resonance-Enhanced Multiphoton Ionization Spectroscopy

Zheng

Wang

et al. 2007

Chinese Journal of Chemical Physics

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The (2+1) resonance-enhanced multiphoton ionization (REMPI) spectrum of SF has been obtained in the single-photon wavelength region of 307-321 nm. Five vibronic bands were observed and assigned to the twophoton transitions from the ground state to a 2 Σ Rydberg state. The term value Te, vibrational frequency, and the rotational constant of the 2 Σ Rydberg state were determined. Another 2 P state was observed near 312 nm.

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Submillimeter-Wave Spectra of the SF Radical

Cited by 9 publications

References 20 publications

Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations+Q study

Ground and valence-excited states of SF: A multireference configuration interaction with single and double excitations+Q study

Ab initio investigation of sulfur monofluoride and its singly charged cation and anion in their ground electronic state

Observation of a New 2 Excited Electronic State of SF by Resonance-Enhanced Multiphoton Ionization Spectroscopy

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