The methane dication revisited

Nagesha, K. ; Marathe, V. R. ; Mathur, D. (1991) The methane dication revisited Rapid Communications in Mass Spectrometry, 5 (1). pp. 15-18. ISSN 0951-4198

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All-electron, ab initio molecular orbital calculations have been performed on electronic states of CH42+ using perturbative configuration interaction procedures and large sets of Gaussian basis functions with a view to attempting reconciliation between contemporary quantum-chemical information and different sets of experimen-tal data from charge-stripping, threshold photoionization, and double-charge-transfer mass spectrometry. Metastable electronic states of CH42+ are predicted for D4h and D2d symmetries, with charge-stripping experiments likely to populate spin singles of the former symmetry. Investigation of the dissociation of CH42+ (D4h) to CH3+ (D3h)+ H+ along the C2v symmetry pathway indicates that theoretical and experimental data on metastable states of this dication are in accord only if non-Frank-Condon transitions are postulated.

Item Type:Article
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