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• W2320191474 abstract "Full-dimensional, three-state, surface hopping calculations of the photodissociation dynamics of formaldehyde are reported on ab initio potential energy surfaces (PESs) for electronic states S(1), T(1), and S(0). This is the first such study initiated on S(1) with ab initio-calculated spin-orbit couplings among the three states. We employ previous PESs for S(0) and T(1), and a new PES for S(1), which we describe here, as well as new spin-orbit couplings. The time-dependent electronic state populations and the branching ratio of radical products produced from S(0) and T(1) states and that of total radical products and molecular products at three total energies are calculated. Details of the surface hopping dynamics are described, and a novel pathway for isomerization on T(1) via S(0) is reported. Final translational energy distributions of H + HCO products from S(0) and T(1) are also reported as well as the translational energy distribution and final rovibrational distributions of H(2) products from the molecular channel. The present results are compared to previous trajectory calculations initiated from the global minimum of S(0). The roaming pathway leading to low rotational distribution of CO and high vibrational population of H(2) is observed in the present calculations." @default.
• W2320191474 created "2016-06-24" @default.
• W2320191474 creator A5004521183 @default.
• W2320191474 creator A5050563515 @default.
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• W2320191474 date "2011-04-28" @default.
• W2320191474 modified "2023-10-16" @default.
• W2320191474 title "Three-State Trajectory Surface Hopping Studies of the Photodissociation Dynamics of Formaldehyde on ab Initio Potential Energy Surfaces" @default.
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• W2320191474 doi "https://doi.org/10.1021/ja201559r" @default.
• W2320191474 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21526775" @default.
• W2320191474 hasPublicationYear "2011" @default.
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