Dissociation of molecular chlorine in a Coulomb explosion: Potential curves, bound states, and deviation from Coulombic behavior for Cl₂ⁿ⁺ (n=2,3,4,6,8,10)

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DOI	Resolve DOI: https://doi.org/10.1103/PhysRevA.59.4512
Author	Search for: Wright, J. S.; Search for: Dilabio, G. A.; Search for: Matusek, D. R.; Search for: Corkum, P. B.¹; Search for: Ivanov, M. Yu.²; Search for: Ellert, Ch.³; Search for: Buenker, R. J.; Search for: Alekseyev, A. B.; Search for: Hirsch, G.
Name affiliation	National Research Council of Canada. Security and Disruptive Technologies National Research Council of Canada. NRC Steacie Institute for Molecular Sciences National Research Council of Canada
Format	Text, Article
Journal title	Physical Review A
ISSN	1050-2947 1094-1622
Volume	59
Issue	6
Pages	4512–4521
Abstract	Highly charged molecular ions are generated in Coulomb explosion experiments involving multielectron dissociative ionization, but little is known about the precise mechanisms involved in their formation. To help improve the understanding of such experiments, potential energy curves are calculated in this paper for diatomic chlorine (Cl₂) and its ions Cl₂ⁿ⁺, where n=1,2,3,4,6,8,10. Bound vibrational states are obtained in three low-lying electronic states for Cl₂²⁺ and one state for Cl₂³⁺. Vertical excitation energies are given for stepwise excitations up to Cl₂¹⁰⁺. For all the ions examined there is a significant energy defect (Δ) from the corresponding Coulomb potential, in one case reaching magnitudes of over 20 eV. We analyze the origin of these energy defects in terms of residual chemical bonding, and discuss the contribution of strongly bonding configurations at short internuclear distance. Finally, we present a simple physical model which describes the qualitative behavior of Δ(R,Q).
Publication date	1999-06-01
Publisher	American Physical Society
Language	English
Peer reviewed	Yes
NPARC number	21277557
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Record identifier	2910fe12-30d2-48c6-9161-857978077080
Record created	2016-04-18
Record modified	2020-06-04

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Date modified:: 2020-10-25