Production of Metastable CO3+through the Strong-Field Ionization and Coulomb Explosion of Formic Acid Dimer

Shaun F. Sutton, Chase H. Rotteger, Dane M. Miller, Lenin M. Quiroz, Ananya Sen, Pilarisetty Tarakeshwar, Scott G. Sayres

Research output: Contribution to journalArticlepeer-review

Abstract

Femtosecond laser pulses are utilized to drive multiple ionization of formic acid dimers and the resulting ions are studied using time-of-flight mass spectrometry. The interaction of formic acid dimer with 200 fs linearly polarized laser pulses of 400 nm with intensities of up to 3.7 × 1015 W/cm2 produces a metastable carbon monoxide trication. Experimental kinetic energy release (KER) measurements of the ions are consistent with molecular dynamics simulations of the Coulomb explosion of a formic acid dimer and suggest that no significant movement occurs during ionization. KER values were recorded as high as 44 eV for CO3+, in agreement with results from a classical Molecular Dynamics simulation of fully ionized formic acid dimers. Potential energy curves for CO3+ are calculated using the multireference configuration interaction (MRCI+Q) method to confirm the existence of an excited metastable 2ς state with a significant potential barrier with respect to dissociation. This combined experimental and theoretical effort reveals the existence of metastable CO3+ through direct observation for the first time.

Original languageEnglish (US)
Pages (from-to)5099-5106
Number of pages8
JournalJournal of Physical Chemistry A
Volume126
Issue number31
DOIs
StatePublished - Aug 11 2022

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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