Title

Doubly-charged gas phase cations

Publication Date

1986

Journal

Theoretical Chemistry Accounts: Theory, Computation, And Modeling (Theoretica Chimica Acta)

Volume

69

Issue

2

First Page

147

Last Page

159

Department

Chemistry

Abstract

Unique features of doubly-charged stable organic ions are examined and the results correlated with experimental observations. Self-consistent field molecular orbital methods are used to compute structures and stabilities of CnH 2 2+ (n=2–9) ions which are prominent in electron impact ionization of hydrocarbon molecules. A simple curve crossing model is employed to rationalize charge transfer reactions of these ions.

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