CONVERGENCE PROPERTIES OF QUASI-CLASSICAL TRAJECTORY CALCULATIONS ON DYNAMICS OF AUTOIONIZATION EVENT IN HE(2(3)S)-D-2 PENNING IONIZATION

Authors
Citation
J. Vojtik et R. Kotal, CONVERGENCE PROPERTIES OF QUASI-CLASSICAL TRAJECTORY CALCULATIONS ON DYNAMICS OF AUTOIONIZATION EVENT IN HE(2(3)S)-D-2 PENNING IONIZATION, Collection of Czechoslovak Chemical Communications, 62(2), 1997, pp. 154-171
Citations number
23
Categorie Soggetti
Chemistry
ISSN journal
00100765
Volume
62
Issue
2
Year of publication
1997
Pages
154 - 171
Database
ISI
SICI code
0010-0765(1997)62:2<154:CPOQTC>2.0.ZU;2-D
Abstract
An analysis of the degree of convergence of theoretical pictures of th e dynamics of the autoionization event He(2(3)S)-D-2(nu '' = 0) --> [H e...D-2(+)(nu')] + e is presented for a number of batches of Monte Car lo calculations differing in the number of the trajectories run. The t reatment of the dynamics consists in 2D classical trajectory calculati ons based on static characteristics which include a quantum mechanical treatment of the perturbed D-2(nu '' = 0) and D-2(+)(v') vibrational motion. The vibrational populations are dynamical averages over the lo cal widths of the He(2(3)S)-D-2(nu '' = 0) state with respect to autoi onization to D-2(+)(...He) in its v'th vibrational level and the Penni ng electron energies are related to the local differences between the energies of the corresponding perturbed D-2(nu '' = 0)(...He) and D-2 (+)(v')(...He) vibrational states. Special attention is paid to the co nnection between the requirements on the degree of convergence of the classical trajectory picture of the event and the purpose of the calcu lations. Information is obtained regarding a scale of the trajectory c alculations required for physically sensible applications of the model to an interpretation of different type of experiments on the system: total ionization cross section measurements, Penning ionization electr on spectra, subsequent 3D classical trajectory calculations of branchi ng ratios of the products of the postionization collision process, and interpretation of electron ion coincidence measurements of the produc t branching ratios for individual vibrational levels of the nascent Pe nning ion.