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• W2079077034 abstract "Abstract Both the singlet( 1 A ′ ) and triplet( 3 A ′′ ) potential energy surfaces (PESs) of F+N 3 reactions are investigated using the complete‐active‐space self‐consistent field (CASSCF) and the multireference configuration interaction (MRCI) methods with a proper active space. The minimum energy crossing point (MECP) at the intersection seam between the 1 A′ and 3 A′′ PESs is located and used to clarify the reaction mechanisms. Two triplet transition states are found, with one in the cis form and the other one in the trans form. Further kinetic calculations are performed with the canonical unified statistical (CUS) theory on the singlet PES and the improved canonical variational transition‐state (ICVT) method on the triplet PES. The rate constants are also reported. At 298 K, the calculated rate constant is in reasonably good agreement with experimental values, and spin–orbit coupling effects lower it by 28 %. The spectroscopic constants derived from the fitted potential‐energy curves for the singlet and triplet states of NF are in very good agreement with experimental values. Our calculations indicate that the adiabatic reaction on the singlet PES leading to NF(a 1 Δ )+N 2 is the major channel, whereas the nonadiabatic reaction through the MECP, which leads to NF(X 3 Σ − )+N 2 , is a minor channel." @default.
• W2079077034 created "2016-06-24" @default.
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• W2079077034 date "2006-08-03" @default.
• W2079077034 modified "2023-10-18" @default.
• W2079077034 title "A Theoretical Study of the Mechanism and Kinetics of F+N3 Reactions" @default.
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• W2079077034 doi "https://doi.org/10.1002/cphc.200600183" @default.
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