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• W2066364861 abstract "The singlet electronic potential energy surfaces for the simplest Criegee intermediate CH2OO are computed over a two-dimensional reduced subspace of coordinates, and utilized to simulate the photo-initiated dynamics on the S2 (B) state leading to dissociation on multiple coupled excited electronic states. The adiabatic electronic potentials are evaluated using dynamically weighted state-averaged complete active space self-consistent field theory. Quasi-diabatic states are constructed from the adiabatic states by maximizing the charge separation between the states. The dissociation dynamics are then simulated on the diabatically coupled excited electronic states. The B ← X electronic transition with large oscillator strength was used to initiate dynamics on the S2 (B) excited singlet state. Diabatic coupling of the B state with other dissociative singlet states results in about 5% of the population evolving to the lowest spin-allowed asymptote, generating H2CO (X (1)A1) and O ((1)D) fragments. The remaining ∼95% of the population remains on repulsive B state and dissociates to H2CO (a (3)A″) and O ((3)P) products associated with a higher asymptotic limit. Due to the dissociative nature of the B state, the simulated electronic absorption spectrum is found to be broad and devoid of any vibrational structure." @default.
• W2066364861 created "2016-06-24" @default.
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• W2066364861 date "2014-10-02" @default.
• W2066364861 modified "2023-10-10" @default.
• W2066364861 title "Quantum dynamical investigation of the simplest Criegee intermediate CH2OO and its O–O photodissociation channels" @default.
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• W2066364861 doi "https://doi.org/10.1063/1.4894746" @default.
• W2066364861 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25296802" @default.
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