Classical trajectory and adiabatic channel study of the transition from adiabatic to sudden capture dynamics. I. Ion–dipole capture

Classical trajectory calculations of ion–permanent+induced dipole capture processes are performed over very wide ranges of conditions. The results are represented in a simple, two-parametric analytical form of high precision. The transition from adiabatic to nonadiabatic dynamics is expressed in ter...

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Veröffentlicht in:The Journal of chemical physics 1996-10, Vol.105 (15), p.6263-6269
Hauptverfasser: Maergoiz, A. I., Nikitin, E. E., Troe, J., Ushakov, V. G.
Format: Artikel
Sprache:eng
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Zusammenfassung:Classical trajectory calculations of ion–permanent+induced dipole capture processes are performed over very wide ranges of conditions. The results are represented in a simple, two-parametric analytical form of high precision. The transition from adiabatic to nonadiabatic dynamics is expressed in terms of the Massey parameter. In the adiabatic range, perfect agreement (better than 0.4%) of the derived thermal capture rate constants from classical trajectories and results from accurate statistical adiabatic channel (SACM) calculations is obtained.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.472480