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- W1965210341 abstract "This Letter is part of an effort to use the Curl equations to calculate non-adiabatic coupling terms, subject to ab initio boundary conditions. As examples we consider two-state, planar, systems characterized by two coordinates, θ and q and treat the corresponding non-adiabatic coupling terms, namely, τθ(q,θ) and τq(q,θ). The theory, which yields τq(q,θ) once τθ(q,θ) is given, is applied to three cases: an analytical model and two ab initio treatments – one for the C2H molecule and one for the H+H2 molecular system. In all three cases encouraging agreements were obtained between the theoretical τq(q,θ) values and the ab initio ones." @default.
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- W1965210341 date "2003-01-01" @default.
- W1965210341 modified "2023-09-24" @default.
- W1965210341 title "The Curl–Divergence equations for the electronic non-adiabatic coupling terms: study of the C2H molecule and the H2+H system" @default.
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- W1965210341 doi "https://doi.org/10.1016/s0009-2614(02)01689-5" @default.
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