TY - JOUR

T1 - Formulation of the double differential and other cross-sections for the ClHCl- photodetachment process

AU - Balint-Kurti, Gabriel G.

AU - Schatz, George C.

PY - 1997/3/7

Y1 - 1997/3/7

N2 - The theory of dissociative photodetachment of closed-shell linear triatomic molecular ions is developed with emphasis on ClHCl-. The electronic states are described using a valence bond method, and the detachment process is assumed to be direct, and to produce a scattered electron in either an s or d type continuum orbital. The neutral ClHCl is assumed to be produced in either a 2Σ or a 2Π state, and its dissociation dynamics includes full coupling between electronic, vibrational, rotational and fine-structure states, and the possibility of dissociation into more than one product arrangement. A completely general expression for the electronic transition moment is used, and Franck-Condon approximations are not invoked. Simplifications to the rigorous expression for the double differential cross-section for dissociative photodetachment are considered, leading to an expression for the degeneracy averaged integral cross-section (summed over all magnetic quantum numbers) that is amenable to explicit evaluation based on wavefunctions from reactive scattering calculations.

AB - The theory of dissociative photodetachment of closed-shell linear triatomic molecular ions is developed with emphasis on ClHCl-. The electronic states are described using a valence bond method, and the detachment process is assumed to be direct, and to produce a scattered electron in either an s or d type continuum orbital. The neutral ClHCl is assumed to be produced in either a 2Σ or a 2Π state, and its dissociation dynamics includes full coupling between electronic, vibrational, rotational and fine-structure states, and the possibility of dissociation into more than one product arrangement. A completely general expression for the electronic transition moment is used, and Franck-Condon approximations are not invoked. Simplifications to the rigorous expression for the double differential cross-section for dissociative photodetachment are considered, leading to an expression for the degeneracy averaged integral cross-section (summed over all magnetic quantum numbers) that is amenable to explicit evaluation based on wavefunctions from reactive scattering calculations.

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U2 - 10.1039/a606673i

DO - 10.1039/a606673i

M3 - Article

AN - SCOPUS:33748585239

VL - 93

SP - 755

EP - 764

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 5

ER -