NDLI: Photodissociation of FONO: an excited state nonadiabatic dynamics study

Content Provider	Springer Nature Link
Author	Hilal, Allaa R. Hilal, Rifaat
Copyright Year	2017
Abstract	The photo dissociation of nitrosyl fluorite, FONO, a potential source of atmospheric fluorine, underlies its active role in ozone depletion and other activities in the troposphere. In the present work, the electronic structure of FONO is revisited at high level of ab initio and density functional theory (DFT) theoretical levels. Several different post SCF methods were used to compute excited states, vertical excitation energies and intensities, namely configuration interaction with single excitations (CIS), equation of motion coupled cluster with single and double excitations (EOM-CCSD), and symmetry adopted cluster configuration interaction (SAC-CI) methods. The potential energy functions along two internal coordinates, namely the F-ONO bond and the FONO dihedral angle, have been computed on the ground state relaxed potential energy surface (PES) for the ground, 5A′ and 5A″ excited states using the EOM-CCSD method. In the gas phase, the decay of the excited states of FONO was examined closely by calculating the UV photoabsorption cross-section spectrum and by nonadiabatic dynamics simulations. Nonadiabatic dynamics were simulated by sampling 300 trajectories in two spectral windows at 3.0 ± 0.25 and 4.5 ± 0.25 eV using the surface hopping method. Two different photodissociation reaction pathways with two main products, including multifragmentation (FO+NO) and atomic elimination (F) mechanisms were identified. For the cis-isomer, the main photochemical channel is F+NO2, representing 67% of all processes. For the trans-isomer, however, the main dissociation pathway is (FO+NO). Graphical Abstract Photodisscociation of nitrosyl fluorite (FONO) seems to underlie its active role in ozone depletion and other activities in the troposphere. The present research revisits the electronic structure of FONO at high level of ab initio and DFT theoretical levels. Cis-trans isomerization and dissociation in the ground and low lying excited states were examined. Photoabsorption cross-section spectra were computed and nonadiabatic dynamics were launched for both cis and trans FONO isomers.
Starting Page	1
Ending Page	9
Page Count	9
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	23
Issue Number	3
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-02-15
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	FONO Excited state dynamics Time dependent density functional theory (TDDFT) Photodissociation Non-adabatic dynamics Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

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