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• W2076284764 abstract "Abstract Nonadiabatic transitions through spin–orbit interaction for the C( 3 P J ) + H 2 ( 2 B 1 ) reaction were investigated by ab initio electronic structure calculations and quantum reactive scattering calculations. It has been found that the reactivity for the J  = 0 and J  = 1 states is quite large. Ab initio direct trajectory calculations on the lowest doublet potential energy surface have also been carried out in order to understand the HNC production mechanism. We have found that HNC is mostly produced via direct mechanism, in which the H elimination occurs directly from the CNH 2 intermediate, initially formed by the addition of C to NH 2 ." @default.
• W2076284764 created "2016-06-24" @default.
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• W2076284764 date "2006-01-01" @default.
• W2076284764 modified "2023-09-24" @default.
• W2076284764 title "Reduced-dimensionality and direct trajectory calculations for the C(3PJ)+NH2(2B1) reaction" @default.
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• W2076284764 doi "https://doi.org/10.1016/j.cplett.2005.10.005" @default.
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