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• W2095755095 abstract "The dynamics of the reaction of P+ with ammonia has been studied by means of an approximate classical trajectory method and statistical theory using ab initio potential surfaces computed at relatively high levels of theory, including Gaussian 2 and QCISD(T) in combination with relatively large basis sets such as D95++ (3df,2p), cc-pVDZ and cc-VTZ. The trajectory computations for the capture step include the Landau-Zener model for dealing with the electron transfer process, allow for the coupling of the orbital angular momenta of the collision with the rotation of the reactants, and use what is thought to be a suitable representation of both long and short range potentials. The observed rate coefficient is reproduced by the most complete capture model employed as well as the branching ratio between the two channels giving respectively PNH2 + + H and P+ NH3 +. We also predict that this branching ratio should be essentially constant with varying temperature, making the reaction of P+ with ammonia a likely first step for the production of small molecules containing P–N bonds in interstellar clouds." @default.
• W2095755095 created "2016-06-24" @default.
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• W2095755095 date "1997-11-01" @default.
• W2095755095 modified "2023-09-25" @default.
• W2095755095 title "A theoretical study of the dynamics of the reaction of P+ with ammonia" @default.
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• W2095755095 doi "https://doi.org/10.1080/002689797170022" @default.
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