Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules

Herzberg, G.; Mrozowski, S.

doi:10.1119/1.1932852

Cited by 2,084 publications

(2,963 citation statements)

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“…The bands resulting after low-temperature adsorption of 70 hPa hydrogen on SZ or MnSZ are red-shifted in comparison with the gas phase frequency (IR inactive, from Raman spectroscopy: 4160.2 cm -1 ) 32 indicating a weakening of the H-H bond through electron donation towards acid sites.…”

Section: Lewis and Brønsted Acid Strengthmentioning

confidence: 99%

Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H₂ and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation

et al. 2005

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Sulfated zirconia (SZ) and sulfated zirconia promoted with 2 wt% manganese (MnSZ) or iron (FeSZ), all active in n-butane isomerization, were investigated using diffuse reflectance Fourier transform IR spectroscopy (DRIFTS). By adsorption of H 2 at 77 K or of n-butane at room temperature it was found that the promoters neither enhance the Lewis nor the Brønsted acidity. The acid strength of both samples is not higher than that of zeolites. In a batch experiment using 70 hPa of H 2 , SZ did not react at 473 K. Reaction of H 2 with MnSZ produced water (band at 5242 cm -1 ) and a decrease in the sulfate groups (multiple bands). Heating of SZ in 10 hPa n-butane to 573 K caused total reduction of sulfate to H 2 S (2583, 2570 cm -1 ) and partial and total oxidation of butane to olefinic species (3062 cm -1 ), CO 2 , and water. MnSZ and FeSZ reacted with n-butane already at 373 K; products of skeletal isomerization (methyne CH vibration at 2910 cm -1 ) were detected and sulfate groups were consumed. Rather than increasing the acidity, the promoters enhance the oxidation potential of sulfate and facilitate alkane activation via oxidative dehydrogenation.

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Section: Lewis and Brønsted Acid Strengthmentioning

confidence: 99%

Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H₂ and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation

et al. 2005

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“…58 The simulations were performed assuming that the laser fields only couple the X and B electronic potentials, which are both described as Morse functions. 59 The various order wavepackets are obtained sequentially according to Eq. 4, by integrating the time-dependent Hamiltonian, starting with:…”

Section: C) Numerical Simulation Of Vibronic Tifrcarsmentioning

confidence: 99%

The manipulation of massive ro-vibronic superpositions using time–frequency-resolved coherent anti-Stokes Raman scattering (TFRCARS): from quantum control to quantum computing

et al. 2001

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Molecular ro-vibronic coherences, joint energy-time distributions of quantum amplitudes, are selectively prepared, manipulated, and imaged in TimeFrequency-Resolved Coherent Anti-Stokes Raman Scattering (TFRCARS) measurements using femtosecond laser pulses. The studies are implemented in iodine vapor, with its thermally occupied statistical ro-vibrational density serving as initial state. The evolution of the massive ro-vibronic superpositions, consisting of 10 3 eigenstates, is followed through two-dimensional images. The first-and second-order coherences are captured using time-integrated frequencyresolved CARS, while the third-order coherence is captured using time-gated frequency-resolved CARS. The Fourier filtering provided by time integrated detection projects out single ro-vibronic transitions, while time-gated detection allows the projection of arbitrary ro-vibronic superpositions from the coherent third-order polarization. A detailed analysis of the data is provided to highlight the salient features of this four-wave mixing process. The richly patterned images of the ro-vibrational coherences can be understood in terms of phase evolution in rotation-vibration-electronic Hilbert space, using time circuit diagrams. Beside the control and imaging of chemistry, the controlled manipulation of massive quantum coherences suggests the possibility of quantum computing. We argue that the universal logic gates necessary for arbitrary quantum computing -all single qubit operations and the two-qubit controlled-NOT (CNOT) gate -are available in time resolved four-wave mixing in a molecule. The molecular rotational manifold is naturally "wired" for carrying out all single qubit operations efficiently, and in parallel. We identify vibronic coherences as one example of a naturally available two-qubit CNOT gate, wherein the vibrational qubit controls the switching of the targeted electronic qubit. † Present address:

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“…It is quite obvious that all observed parameters exhibit structure with a spacing in energy characteristic for rotational excitation. In Hund's case (c) coupling, the spacing of successive rotational transitions is given by [43]:…”

Section: Discussionmentioning

confidence: 99%

Angle- and spin-resolved photoelectron spectroscopy in rotationally resolved photoionization of HI

Mank

Drescher

Brockhinke

et al. 1994

Z Phys D - Atoms, Molecules and Clusters

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Abstract. The method of angle-and spin-resolved photoelectron spectroscopy has been used in combination with a laser based source of vacuum ultraviolet (VUV) radiation to study the photoionization dynamics of the HI molecule. The narrow bandwidth (3 v < 1 cm-1) of the ionizing VUV radiation (v = 83 200 cm-1 _ 89 300 cm 1) enables the resolution of the molecular rotation for single-photon excitation to spin-orbit autoionization resonances. The experimental results for the dynamical parameters a, A, fl, %, and ~ are compared to the results of a recent ab-initio calculation (M. Biichner, G. Raseev, and N.A. Cherepkov, J. Chem. Phys. 96, 2696 (1992)) and used to analyze the photoionization process in terms of partial contributions of different values of I and 2 to the outgoing electron waves.

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Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules

Cited by 2,084 publications

References 0 publications

Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H₂ and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation

Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H₂ and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation

The manipulation of massive ro-vibronic superpositions using time–frequency-resolved coherent anti-Stokes Raman scattering (TFRCARS): from quantum control to quantum computing

Angle- and spin-resolved photoelectron spectroscopy in rotationally resolved photoionization of HI

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Molecular Spectra and Molecular Structure. I. Spectra of Diatomic Molecules

Cited by 2,084 publications

References 0 publications

Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H2 and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation

Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H2 and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation

The manipulation of massive ro-vibronic superpositions using time–frequency-resolved coherent anti-Stokes Raman scattering (TFRCARS): from quantum control to quantum computing

Angle- and spin-resolved photoelectron spectroscopy in rotationally resolved photoionization of HI

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Product

Resources

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Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H₂ and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation

Effect of Mn and Fe on the Reactivity of Sulfated Zirconia toward H₂ and n-Butane: A Diffuse Reflectance IR Spectroscopic Investigation