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Cooling dynamics of energized naphthalene and azulene radical cations

Lee, Jason W. L. (author)
Stockett, Mark H., 1984- (author)
Stockholms universitet,Fysikum
Ashworth, Eleanor K. K. (author)
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Navarro-Navarrete, José E., 1988- (author)
Stockholms universitet,Fysikum
Gougoula, Eva (author)
Garg, Diksha (author)
Ji, MingChao, 1986- (author)
Stockholms universitet,Fysikum
Zhu, Boxing, 1991- (author)
Stockholms universitet,Fysikum
Indrajith, Suvasthika, 1994- (author)
Stockholms universitet,Fysikum
Zettergren, Henning, 1975- (author)
Stockholms universitet,Fysikum
Schmidt, Henning T., 1966- (author)
Stockholms universitet,Manne Siegbahn-laboratoriet
Bull, James N. N. (author)
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 (creator_code:org_t)
2023
2023
English.
In: Journal of Chemical Physics. - 0021-9606 .- 1089-7690. ; 158:17
Related links:
https://urn.kb.se/re...
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https://doi.org/10.1...
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  • Journal article (peer-reviewed)
Abstract Subject headings
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  • Naphthalene and azulene are isomeric polycyclic aromatic hydrocarbons (PAHs) and are topical in the context of astrochemistry due to the recent discovery of substituted naphthalenes in the Taurus Molecular Cloud-1 (TMC-1). Here, the thermal- and photo-induced isomerization, dissociation, and radiative cooling dynamics of energized (vibrationally hot) naphthalene (Np+) and azulene (Az(+)) radical cations, occurring over the microsecond to seconds timescale, are investigated using a cryogenic electrostatic ion storage ring, affording molecular cloud in a box conditions. Measurement of the cooling dynamics and kinetic energy release distributions for neutrals formed through dissociation, until several seconds after hot ion formation, are consistent with the establishment of a rapid (sub-microsecond) Np+ reversible arrow Az(+) quasi-equilibrium. Consequently, dissociation by C2H2-elimination proceeds predominantly through common Az(+) decomposition pathways. Simulation of the isomerization, dissociation, recurrent fluorescence, and infrared cooling dynamics using a coupled master equation combined with high-level potential energy surface calculations [CCSD(T)/cc-pVTZ], reproduce the trends in the measurements. The data show that radiative cooling via recurrent fluorescence, predominately through the Np+ D-0 <- D-2 transition, efficiently quenches dissociation for vibrational energies up to approximate to 1 eV above dissociation thresholds. Our measurements support the suggestion that small cations, such as naphthalene, may be more abundant in space than previously thought. The strategy presented in this work could be extended to fingerprint the cooling dynamics of other PAH ions for which isomerization is predicted to precede dissociation.

Subject headings

NATURVETENSKAP  -- Kemi (hsv//swe)
NATURAL SCIENCES  -- Chemical Sciences (hsv//eng)
NATURVETENSKAP  -- Fysik -- Annan fysik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Other Physics Topics (hsv//eng)

Keyword

Potential energy surfaces
Chemical equilibrium
Interstellar clouds
Fluorescence
Photodissociation
Storage rings
Laser beam effects
Dissociation
Isomerization
Chemical compounds

Publication and Content Type

ref (subject category)
art (subject category)

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