Potential-energy function for intramolecular proton transfer in the malonaldehyde cation

Andrzej L. Sobolewski, Wolfgang Domcke

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

The reaction path and the corresponding energy profile for intramolecular hydrogen transfer in the ground state of the malonaldehyde cation have been characterized employing the UHF/MP2, CASSCF and CASPT2 methods. It is found that the malonaldehyde cation represents the interesting case of a very low-barrier intramolecular hydrogen bond. The relevance of these findings for the infrared spectroscopy of cations of intramolecularly hydrogen-bonded π-systems and for femtosecond time-resolved photoelectron spectroscopy of the exited-state dynamics of these systems are briefly discussed.

Original languageEnglish
Pages (from-to)548-552
Number of pages5
JournalChemical Physics Letters
Volume310
Issue number5-6
DOIs
StatePublished - 10 Sep 1999
Externally publishedYes

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