Photochemical Water Decomposition in the Troposphere: DFT Study with a Symmetrized Kohn–Sham Formalism | Zendy

Minaev Boris F. | Zendy; Zakharov Ivan I. | Zendy; Zakharova Olga I. | Zendy; Tselishtev Alexei B. | Zendy; Filonchook Anton V. | Zendy; Shevchenko Alexandr V. | Zendy

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Photochemical Water Decomposition in the Troposphere: DFT Study with a Symmetrized Kohn–Sham Formalism

Author(s) -

Minaev Boris F.,

Zakharov Ivan I.,

Zakharova Olga I.,

Tselishtev Alexei B.,

Filonchook Anton V.,

Shevchenko Alexandr V.

Publication year - 2010

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.201000440

Subject(s) - excited state , chemistry , photochemistry , radical , troposphere , density functional theory , molecule , photodissociation , formalism (music) , ground state , computational chemistry , atomic physics , physics , meteorology , organic chemistry , art , musical , visual arts

Photochemical reaction of the electronically excited NO 2 * species with the water molecule is studied in terms of a new version of density functional theory by selecting the specific 2 A′′ symmetry of the whole system, which is different from the ground‐state pattern. The excited ${{\rm{\tilde C}}}$ 2 A 2 state of the NO 2 molecule is found to be distorted to the equilibrium structure ONO . , which poses the 2 A′′ symmetry in the C s point group. With the B3LYP functional it is shown that such an electronically excited NO 2 * molecule, generated by visible light ( λ =420 nm), can react with water vapor to produce OH+HONO species, an important source of tropospheric hydroxyl radicals. This photochemical process can be considered as a possible mechanism of atmosphere self‐cleaning.

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