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Photodissociation o...
Photodissociation of phosgene : Theoretical evidence for the ultrafast and synchronous concerted three-body process
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- Fang, Qiu (författare)
- KTH,Teoretisk kemi
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- Zhang, Feng (författare)
- KTH,Teoretisk kemi
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Shen, Lin (författare)
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Fang, Wei-Hai (författare)
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- AIP Publishing, 2009
- 2009
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 131:16
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The potential energy surfaces for Cl2CO dissociation into CO+Cl+Cl in the lowest two electronic singlet states (S-0 and S-1) have been determined by the complete active space self-consistent field, coupled-cluster method with single and double excitations (CCSD), and equation-of-motion CCSD calculations, which are followed by direct ab initio molecular dynamics simulations to explore its photodissociation dynamics at 230 nm. It is found that the C-O stretching mode is initially excited upon irradiation and the excess internal energies are transferred to the C-Cl symmetric stretching mode within 200 fs. On average, the first and the second C-Cl bonds break completely within subsequent 60 and 100 fs, respectively. Electronic structure and dynamics calculations have thus provided a strong evidence that the photoinitiated dissociation of Cl2CO at 230 nm or shorter wavelengths is an ultrafast, adiabatic, and concerted three-body process. Since the two C-Cl bonds begin to break at the same time and the time interval between the two C-Cl bond broken fully is very short (similar to 40 fs), the photoinitiated dissociation of Cl2CO to CO+2Cl can be considered as the synchronous concerted process.
Nyckelord
- 3 body decay
- initio molecular-dynamics
- excited-state topology
- sym-triazine
- glyoxal photodissociation
- dissociation
- nm
- chloride
- photolysis
- ethylene
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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