The Fluorescence of Sulfur Dioxide<sup>1</sup>

Greenough, Kenneth; Duncan, A. B. F.

doi:10.1021/ja01464a013

Cited by 89 publications

(22 citation statements)

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“…The absence of ground state relaxation was expected, since the excited-state system is known to be long-lived, with μs lifetimes being reported in the literature. 66,67 In our simulations, we additionally observe substantial ISC from the 1 A 2 to the 3 B 2 and, to a smaller extent, to 3 B 1 . Almost 50% of the total excited-state population is transferred via ISC to the 3 B 2 state within 700 fs.…”

Section: Dynamics In the Singlet-triplet Manifoldsupporting

confidence: 54%

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

Mai¹,

Marquetand²,

González³

2014

The Journal of Chemical Physics

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The importance of triplet states in the photorelaxation dynamics of SO2 is studied by mixed quantum-classical dynamics simulations. Using the SHARC method, standing for Surface Hopping including ARbitrary Couplings, intersystem crossing (ISC) processes caused by spin-orbit coupling are found occurring on an ultrafast time scale (few 100 fs) and thus competing with internal conversion. While in the singlet-only dynamics only oscillatory population transfer between the (1)B1 and (1)A2 states is observed, in the dynamics including singlet and triplet states we find additionally continuous ISC to the (3)B2 state and to a smaller extent to the (3)B1/(3)A2 coupled states. The populations obtained from the dynamics are discussed with respect to the overall nuclear motion and in the light of recent TRPEPICO studies [I. Wilkinson, A. E. Boguslavskiy, J. Mikosch, D. M. Villeneuve, H.-J. Wörner, M. Spanner, S. Patchkovskii, and A. Stolow, "Excited state dynamics in SO2. I. Bound state relaxation studied by time-resolved photoelectron-photoion coincidence spectroscopy," J. Chem. Phys. 140, 204301 (2014)].

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Section: Dynamics In the Singlet-triplet Manifoldsupporting

confidence: 54%

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

Mai¹,

Marquetand²,

González³

2014

The Journal of Chemical Physics

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“…The value of kl + k2 = (4.3 f 0.3)X 10' O l./mole-sec [2] for M = SO2 is very near the collision number.…”

Section: Introductionmentioning

confidence: 80%

“…(1) 'SO2 + M -+ (S02-M) (2) -+ 3s02 + M We have recently redetermined the intersystem crossing ratio, that is, the fraction of the lS02-quenching collisions whichoresult in 3 S 0 2 formationoh pure SO2:…”

Section: Introductionmentioning

confidence: 99%

A study of the intersystem crossing reaction induced in gaseous sulfur dioxide molecules by collisions with nitrogen and cyclohexane at 27°C

Horowitz

Calvert

1972

Int J of Chemical Kinetics

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The quantum yields of the sulfur dioxide triplet ( 3S02)-sensitized phosphorescence of biacetyl (+18en8) were deteryined in experiments with NZ-SO2-Ac2 and c-Cd-Il2-SOrAc2 mixtures excited at 2875 A at 27'C. The fraction of the biacetyl triplets which reacts homogeneously by radiative or nonradiative decay reactions was determined in a series 'so2 M + 3s02 f M (2b); for 's02-N~ collisions, kZb/(klb + k2b) = 0.033 f 0.008;

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“…At the wavelengths (2500-4000 A) of the photolyses and the pressures of SO2 (> 11.6 torr) used in this study, the primary mechanism based on previous studies 7 " 16 is as follows: …”

Section: Discussionmentioning

confidence: 95%

Photo-Oxidation of Sulfur Dioxide

Sethi

1971

Journal of the Air Pollution Control Association

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The Fluorescence of Sulfur Dioxide¹

Cited by 89 publications

References 1 publication

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

A study of the intersystem crossing reaction induced in gaseous sulfur dioxide molecules by collisions with nitrogen and cyclohexane at 27°C

Photo-Oxidation of Sulfur Dioxide

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The Fluorescence of Sulfur Dioxide1

Cited by 89 publications

References 1 publication

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations

A study of the intersystem crossing reaction induced in gaseous sulfur dioxide molecules by collisions with nitrogen and cyclohexane at 27°C

Photo-Oxidation of Sulfur Dioxide

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The Fluorescence of Sulfur Dioxide¹