Potential energy surfaces related to the ion‐molecule reaction C+ + H2
نویسندگان
چکیده
منابع مشابه
Growing multiconfigurational potential energy surfaces with applications to X + H2 (X = C,N,O) reactions.
A previously developed method, based on a Shepard interpolation procedure to automatically construct a quantum mechanical potential energy surface (PES), is extended to the construction of multiple potential energy surfaces using multiconfigurational wave functions. These calculations are accomplished with the interface of the PES-building program, GROW, and the GAMESS suite of electronic struc...
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State-to-state differential cross sections have been calculated for the hydrogen exchange reaction, H+H2-->H2+H, using five different high quality potential energy surfaces with the objective of examining the sensitivity of these detailed cross sections to the underlying potential energy surfaces. The calculations were performed using a new parallel computer code, DIFFREALWAVE. The code is base...
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The global diabatic potential energy surfaces which are correlated with the ground state 1A' and the excited state 2A' of the Li(2p) + H2 reaction are presented in this study. The multi-reference configuration interaction method and large basis sets (aug-cc-pVQZ for H atom and cc-pwCVQZ for Li atom) were employed in the ab initio single-point energy calculations. The diabatic potential energies...
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A potential energy surface that describes the title reaction has been constructed by interpolation of ab initio data. Classical trajectory studies on this surface show that the total reaction rate is close to that predicted by a Langevin model, although the mechanism is more complicated than simple ion-molecule capture. Only the HCO(+) + H product is observed classically. An estimate of the mag...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 1974
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1682370