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• W1574351791 abstract "Photodissociation of isocyanic acid, HNCO, was studied with high-level ab initio methods. Geometry optimizations of stationary points and surface crossing seams were performed with the complete active space self-consistent-field (CASSCF) method, and the energetics were re-evaluated with single-point second-order multireference perturbation theory (CASPT2). The three product channels that participate in the photodissociation process are [1] HN(X 3Σ−)+CO at 86.0 (calculated 79.6) kcal/mol, [2] H+NCO(X 2Π) at 109.7 (108.7) kcal/mol, and [3] HN(a 1Δ)+CO at 122.2 (120.8) kcal/mol. The four electronic states, S0, S1, T1, and T2, that interconnect these channels were studied in detail. S1 exhibits dissociation barriers to both, channel [2] and [3], whose respective reverse heights are 11.3 and 1.2 kcal/mol, in good agreement with experiment as well as previous theoretical works. The two triplets, T1 and T2, show barriers of similar heights for HN bond fission, while S0 has no barriers to either channel. Various key isomerization transition states as well as numerous minima on the seam of surface crossings (MSX’s) were also found. At photoexcitation energies near channel [3] threshold, products to channel [3] are likely to be formed via S1→[3] (if enough energy in excitation) and S1→S0→[3]. Channel [2] can be formed via S1→S0→[2]; (HN-mode quanta)+S1→T1→[2]; S1→T2→[2]; S1→T2→T1→[2], and channel [1] via S1→S0→T1→[1], S1→T1→[1] and S1→T2→T1→[1]. At higher photoexcitation energies the S1→[3] pathway is expected to be dominant while S1→[2], with the higher activation energy, is expected to drop rapidly. Also addressed are such important issues as the impact of a vibrationally excited HN mode on a channel [2] yield, and the band origin of the S1←S0 excitation spectrum." @default.
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• W1574351791 date "1999-09-15" @default.
• W1574351791 modified "2023-09-29" @default.
• W1574351791 title "<i>Ab initio</i> theoretical studies on photodissociation of HNCO upon S1(1A″)←S(1A′) excitation: The role of internal conversion and intersystem crossing" @default.
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• W1574351791 doi "https://doi.org/10.1063/1.479758" @default.
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