Dissociation dynamics of molecular ions in very high charge states

Mathur, D. ; Safvan, C. P. ; Krishnamurthy, M. (1995) Dissociation dynamics of molecular ions in very high charge states Rapid Communications in Mass Spectrometry, 9 (4). pp. 352-357. ISSN 0951-4198

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/rcm.129...

Related URL: http://dx.doi.org/10.1002/rcm.1290090417


An attempt is made to relate the dissociation dynamics of highly charged molecular ions (possessing charges in excess of 2+) to molecular structure. High-level, ab initio configuration-interaction calculations are carried out of the potential energy functions of N2q+, for q = 2-12, and predictions are made of the values of the kinetic energies released upon unimolecular dissociation of such ions. The calculated values are found to be significantly lower than those expected from simple Coulombic considerations. Electron density distributions of highly charged molecules are calculated and, on the basis of these, a long-lived state of a diatomic tri-cation, CS3+, is predicted. Mass spectrometric evidence is produced which confirms these predictions.

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