ISSN:
1434-6079
Keywords:
34.10
;
34.20.M
;
82.30.K
Source:
Springer Online Journal Archives 1860-2000
Topics:
Physics
Notes:
Abstract A three-dimensional potential energy surface for the endoergic reaction Ne+H 2 + →NeH++H in the2 A′ ground state of the system NeH 2 + has been calculated by quantum chemical ab initio methods (CEPA approximation). The calculated points on this surface were fitted to an analytic ansatz in terms of an extended LEPS functional form augmented by a correction function. The latter was expanded in polynomials in inverse powers of the internuclear distances. This analytic form was used for quasiclassical trajectory calculations of reactive cross sections. In agreement with experimental investigations a strong vibrational enhancement is observed, i.e. the reaction is markedly favored if the necessary reaction energy is supplied as vibrational energy of H 2 + rather than as relative translational energy. Other properties of the reaction dynamics such as the backward to forward scattering ratio, the lifetime of the collision complex NeH 2 + , and final rotational and vibrational state distributions are also discussed on the basis of the quasiclassical trajectory calculations.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF01438405
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