Photodissociation of nitrous oxide starting from excited bending levels

Kawamata, Hiroshi; Kohguchi, Hiroshi; Nishide, T.; Suzuki, Toshinori

doi:10.1063/1.2264362

Cited by 31 publications

(40 citation statements)

References 27 publications

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“…This value was later corrected-by taking into account the two-fold degeneracy of (0, 1, 0)-to be 3.7. 71 The ratio extracted from the calculated cross sections at the same wavelength is 3.65 and thus in very good agreement. In a later experiment Lipciuc and Janssen 36 found, for 230 nm excitation, σ (0, 0, 0) : σ (0, 1, 0) : σ (0, 2, 0) = 1: 7: 15.…”

Section: B State-resolved Cross Sectionssupporting

confidence: 50%

The ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence

Schmidt

Johnson

McBane

et al. 2012

The Journal of Chemical Physics

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Global three dimensional potential energy surfaces and transition dipole moment functions are calculated for the lowest singlet and triplet states of carbonyl sulfide at the multireference configuration interaction level of theory. The first ultraviolet absorption band is then studied by means of quantum mechanical wave packet propagation. Excitation of the repulsive 2 1 A state gives the main contribution to the cross section. Excitation of the repulsive 1 1 A state is about a factor of 20 weaker at the absorption peak (E ph ≈ 45 000 cm −1 ) but becomes comparable to the 2 1 A state absorption with decreasing energy (35 000 cm −1 ) and eventually exceeds it. Direct excitation of the repulsive triplet states is negligible except at photon energies E ph < 38 000 cm −1 . The main structure observed in the cross section is caused by excitation of the bound 2 3 A state, which is nearly degenerate with the 2 1 A state in the Franck-Condon region. The structure observed in the low energy tail of the spectrum is caused by excitation of quasi-bound bending vibrational states of the 2 1 A and 1 1 A electronic states. The absorption cross sections agree well with experimental data and the temperature dependence of the cross section is well reproduced.

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Section: B State-resolved Cross Sectionssupporting

confidence: 50%

The ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence

Schmidt

Johnson

McBane

et al. 2012

The Journal of Chemical Physics

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“…The main discrepancy concerns the tail above j ∼ 80. While the measured distribution 11,14 extends to at least j ∼ 90, both the quantum mechanical and the classical distributions are essentially zero above j ≈ 81. The difference in terms of rotational quantum numbers may not appear very large.…”

Section: A 204 Nm Photolysismentioning

confidence: 99%

“…Kawamata et al 14 reported rotational state distributions following photolysis of the initial states (0,0,0), (0, 1 1 , 0), and (0,2,0) with 204 nm light. The general shape does not change significantly; the peak shifts slightly from j = 74 for (0,0,0) to 76-78 for (0,2,0).…”

Section: A 204 Nm Photolysismentioning

confidence: 99%

“…The partitioning of the available energy into translational, vibrational, and rotational energy has been investigated in several laboratories using different methods. [8][9][10][11][12][13][14] The angular distribution of the products has also been studied intensively. 11,14 A realistic description of the photofragmentation process requires accurate potential energy surfaces (PESs).…”

mentioning

confidence: 99%

“…[8][9][10][11][12][13][14] The angular distribution of the products has also been studied intensively. 11,14 A realistic description of the photofragmentation process requires accurate potential energy surfaces (PESs). 7 Two-dimensional PESs for several singlet and triplet states of linear N 2 O were calculated by Hopper.…”

mentioning

confidence: 99%

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Photodissociation of N2O: Energy partitioning

Schmidt

Lorenz²,

McBane

et al. 2011

The Journal of Chemical Physics

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The energy partitioning in the UV photodissociation of N 2 O is investigated by means of quantum mechanical wave packet and classical trajectory calculations using recently calculated potential energy surfaces. Vibrational excitation of N 2 is weak at the onset of the absorption spectrum, but becomes stronger with increasing photon energy. Since the NNO equilibrium angles in the ground and the excited state differ by about 70• , the molecule experiences an extraordinarily large torque during fragmentation producing N 2 in very high rotational states. The vibrational and rotational distributions obtained from the quantum mechanical and the classical calculations agree remarkably well. The shape of the rotational distributions is semi-quantitatively explained by a two-dimensional version of the reflection principle. The calculated rotational distribution for excitation with λ = 204 nm and the translational energy distribution for 193 nm agree well with experimental results, except for the tails of the experimental distributions corresponding to excitation of the highest rotational states. Inclusion of nonadiabatic transitions from the excited to the ground electronic state at relatively large N 2 -O separations, studied by trajectory surface hopping, improves the agreement at high j.

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Photodissociation of N2O: Temperature dependence

Schinke

2012

Chemical Physics

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Photodissociation of nitrous oxide starting from excited bending levels

Cited by 31 publications

References 27 publications

The ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence

The ultraviolet spectrum of OCS from first principles: Electronic transitions, vibrational structure and temperature dependence

Photodissociation of N2O: Energy partitioning

Photodissociation of N2O: Temperature dependence

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